Mrv1909 11242222462D          

 42 46  0  0  1  0            999 V2000
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    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5690   -0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -1.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8795   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1616   -2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313   -3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189   -2.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -7.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -7.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -7.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -9.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -9.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -9.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335  -10.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690  -11.4202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798  -11.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871  -10.3309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  2 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17200

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@](O)(CC1)C1=CC=C(C=N1)C1=NC=CC=N1)N[C@H]1CCN(C1)C(=O)CNC(=O)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1

> <INCHI_KEY>
ZNSVOHSYDRPBGI-LXWOLXCRSA-N

> <FORMULA>
C29H31F3N6O3

> <MOLECULAR_WEIGHT>
568.601

> <EXACT_MASS>
568.240973371

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9998648397133731

> <JCHEM_AVERAGE_POLARIZABILITY>
56.755791789127386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-oxo-2-[(3S)-3-{[(1r,4r)-4-hydroxy-4-[5-(pyrimidin-2-yl)pyridin-2-yl]cyclohexyl]amino}pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.083729955

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.56024149534393

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.36249226856868

> <JCHEM_PKA_STRONGEST_BASIC>
9.734992305720425

> <JCHEM_POLAR_SURFACE_AREA>
120.34

> <JCHEM_REFRACTIVITY>
155.7303999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-oxo-2-[(3S)-3-{[(1r,4r)-4-hydroxy-4-[5-(pyrimidin-2-yl)pyridin-2-yl]cyclohexyl]amino}pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17200

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-4136309

> <SYNONYMS>
Benzamide, n-(2-((3s)-3-((trans-4-hydroxy-4-(5-(2-pyrimidinyl)- 2-pyridinyl)cyclohexyl)amino)-1-pyrrolidinyl)-2-oxoethyl)-3-(trifluoromethyl)-; N-(2-((3s)-3-((trans-4-hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2- yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-oxoethyl)-3-(trifluoromethyl)benzamide

$$$$