3D structure for N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide (DB07665)

9867609
  -OEChem-12221921363D

51 52  0     0  0  0  0  0  0999 V2000
    4.7375    1.8585   -0.5688 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.3727   -2.0256 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    2.4345   -0.7762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    0.8440   -1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.6888   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.8881   -0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    2.0431   -0.6088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    0.2096    0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    0.0072    3.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -1.8387   -0.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -2.8148   -0.7154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -4.0824   -0.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    1.3305    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.1106    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    0.7133    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    0.5194   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    2.2010    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    1.5049    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    0.3644    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -0.2529    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.4272    2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -0.2925   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    1.6090   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6779    1.6316   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699   -1.4848   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887    0.3702   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.1672    2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -2.2088   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976   -0.5216    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020   -1.7249    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038   -2.8423   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -0.9549    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    0.2661    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    3.1738    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    2.4360    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    1.6045   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -0.8897    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -1.1843    2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    2.6782    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    1.4635   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920    2.4544   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726   -1.8569   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    0.5325   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1638    0.1011   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195   -3.1486   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.1011    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -2.2724    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -3.6417   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -1.9621   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -4.8648    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138   -4.2501    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 23  2  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 39  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 27  3  0  0  0  0
 10 31  2  0  0  0  0
 11 31  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 31  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07665

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C(=NOCCN([H])C(=O)CC1=C(C=CC(N([H])CC(F)(F)C2=CC=CC=N2)=C1F)C#N)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)

> <INCHI_KEY>
STHCHQXQLDMISY-UHFFFAOYSA-N

> <FORMULA>
C19H20F3N7O2

> <MOLECULAR_WEIGHT>
435.403

> <EXACT_MASS>
435.163057534

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5081275590680322

> <JCHEM_AVERAGE_POLARIZABILITY>
40.51434624564567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)-N-(2-{[(diaminomethylidene)amino]oxy}ethyl)acetamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.059012576666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.331506332225338

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.760933366906533

> <JCHEM_PKA_STRONGEST_BASIC>
7.014085034595628

> <JCHEM_POLAR_SURFACE_AREA>
151.44

> <JCHEM_REFRACTIVITY>
106.68980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide (DB07665)

Structure for N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide (DB07665)