3D structure for 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE (DB07549)

6323250
  -OEChem-10051721043D

55 57  0     0  0  0  0  0  0999 V2000
    5.2610   -1.7151    0.5929 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -0.1519    1.9754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2761   -1.0275   -0.1560 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -2.1920    0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -0.5914    1.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -1.2075   -0.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -0.7283    0.0723 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4756    0.3179   -1.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -1.6068    0.5104 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -0.1608   -0.4939 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9529    1.3157    1.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -0.5531   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.0480   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -0.2745   -1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -2.0192   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -1.3886   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -0.3638    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    0.4626   -2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    0.3910    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.3063    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.1046   -2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -1.1021    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414    1.5950    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5744    0.1832    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460    0.4321   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    2.2334    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120    0.1373    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    1.6496   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2541    1.3471   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471    2.5412    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    2.4718    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812    1.3675   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    1.1128   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.1554   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.2772   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -2.9665   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -1.4257    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    0.9016   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    1.2034   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    0.7129   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -1.0102   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    0.1400   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -2.2071   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -0.9449    2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203   -1.8777    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -1.0548   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    2.0471    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -0.0936   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    3.1861    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264    2.1370   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405    3.5036   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969    3.3744    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8591    2.3851   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2663    0.9434   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2802    0.7861   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  2  0  0  0  0
 10 46  1  0  0  0  0
 11 24  2  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  CHG  2   7   1  10   1
M  END
> <DATABASE_ID>
DB07549

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WOYBPRBUPLYTPY-UHFFFAOYSA-P/SDF?record_type=3d

> <SMILES>
CC1=C[NH+]=C(NCC(F)(F)C2=[NH+]C=CC=C2)C(=O)N1CC(=O)NCC1=C(F)C(C)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2

> <INCHI_KEY>
WOYBPRBUPLYTPY-UHFFFAOYSA-P

> <FORMULA>
C21H23F3N6O2

> <MOLECULAR_WEIGHT>
448.4415

> <EXACT_MASS>
448.183458625

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00035667142995897015

> <JCHEM_AVERAGE_POLARIZABILITY>
42.803207169428475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2,2-difluoro-2-(pyridin-1-ium-2-yl)ethyl]amino}-4-({[(3-fluoro-4-methylpyridin-2-yl)methyl]carbamoyl}methyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.2620479696666664

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.40085913113768

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.378892704068807

> <JCHEM_PKA_STRONGEST_BASIC>
3.5705672907916495

> <JCHEM_POLAR_SURFACE_AREA>
102.44000000000001

> <JCHEM_REFRACTIVITY>
122.42399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE (DB07549)

Structure for 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE (DB07549)