3D structure for 2-(6-Chloro-3-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluoro-6-pyridinyl)methyl]acetamide (DB07548)

447219
  -OEChem-12072113233D

50 52  0     0  0  0  0  0  0999 V2000
   -5.0479    1.7029    0.7785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    0.0138    2.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989    0.8235   -0.2364 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    2.1033    0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.3906    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    1.2871   -0.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    0.7360    0.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.1409   -1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.4385    0.5759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    0.2787   -0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272   -1.5848    1.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    2.0182   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    0.4663   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    0.0399   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.6144   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    1.4166   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    0.3495    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    1.1736    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -0.1966   -2.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    0.3324   -2.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -0.3790    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    0.8097    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -1.6387    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -0.4385    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271   -2.2821    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979   -0.3475    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0900   -0.3780   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4175   -1.6466   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -1.5238   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -2.7076    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -2.7307   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    2.9205    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.3534   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -1.0394   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.3449   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    1.3403    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -0.8441   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    1.2820   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.4033   -3.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.0082   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    2.1023   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.5429    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    0.5677    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -2.1268    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474   -3.2773    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7507    0.1604   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3384   -2.1290   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690   -1.4998   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007   -3.6219    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -3.6599   -0.7037 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 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 41  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  2  0  0  0  0
 11 24  1  0  0  0  0
 11 30  2  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07548

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(CC1=C(F)C=CC=N1)C(=O)CN1C(C)=CN=C(N([H])CC(F)(F)C2=CC=CC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)

> <INCHI_KEY>
JXHWVKOKYDAROD-UHFFFAOYSA-N

> <FORMULA>
C20H19F3N6O2

> <MOLECULAR_WEIGHT>
432.3991

> <EXACT_MASS>
432.152158497

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00031130339678402894

> <JCHEM_AVERAGE_POLARIZABILITY>
39.863934940228866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxo-1,2-dihydropyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.7486265803333327

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.400854194449764

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.284326937347494

> <JCHEM_PKA_STRONGEST_BASIC>
3.499260608255743

> <JCHEM_POLAR_SURFACE_AREA>
99.58

> <JCHEM_REFRACTIVITY>
104.65970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic 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-6-pyridinyl)methyl]acetamide (DB07548)

Structure for 2-(6-Chloro-3-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluoro-6-pyridinyl)methyl]acetamide (DB07548)