3D structure for (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE (DB08246)

11840968
  -OEChem-10051721173D

42 44  0     1  0  0  0  0  0999 V2000
   -2.6365   -1.7028    2.0061 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    1.0065   -2.0619 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    1.6664    1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.9368    0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    3.1042    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -0.4441    0.9259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2786    1.1990   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -0.0544    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -0.9616    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.2629    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.8870    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.2051    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -2.3413    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -0.9395   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -1.0340    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    0.4828   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -3.0961   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -1.6945   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    3.2760   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    4.2605    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -2.7727   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.3445   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -1.1720    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -0.4829   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.4027    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    2.0897    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    1.3392   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -1.9566    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -2.6037    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.1191   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    1.1307   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -3.9361    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -1.4456   -3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    3.7535   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    2.3177   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    3.9161   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    4.1155    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    4.4076    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.1430    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -3.3612   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.8161    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3020   -0.5902   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08246

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C=C(CN1C(=O)N(C)C)C1=CC(F)=CC=C1F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
WFFMEXQHWXEKBV-SFHVURJKSA-N

> <FORMULA>
C19H18F2N2O

> <MOLECULAR_WEIGHT>
328.3558

> <EXACT_MASS>
328.138719618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.685239486322005e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50185899018309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4721037686666665

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7733383728752192

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
90.1716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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 (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE (DB08246)

Structure for (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE (DB08246)