Mrv1909 11142220502D          

 34 37  0  0  1  0            999 V2000
   -0.1543    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.9793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    0.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    1.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7034    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    2.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    2.8044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    3.2169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    1.9794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -3.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -1.2061    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -2.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 15  2  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  3  0  0  0  0
 27 24  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 21  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17099

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CC[C@@H](CN1)NC1=NC=C(C(=N1)C1=CNC2=C1C=CC(C#N)=C2P(C)(C)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1

> <INCHI_KEY>
JDJOUBVVSQDIRC-AWEZNQCLSA-N

> <FORMULA>
C23H26F3N6OP

> <MOLECULAR_WEIGHT>
490.471

> <EXACT_MASS>
490.185780968

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9889202496651976

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84453439306689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(dimethylphosphoryl)-3-(2-{[(3S)-6,6-dimethylpiperidin-3-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)-1H-indole-6-carbonitrile

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.111899999999999

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.53389021053607

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28133560646338

> <JCHEM_PKA_STRONGEST_BASIC>
9.579050727989118

> <JCHEM_POLAR_SURFACE_AREA>
106.48999999999998

> <JCHEM_REFRACTIVITY>
127.02010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(dimethylphosphoryl)-3-(2-{[(3S)-6,6-dimethylpiperidin-3-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)-1H-indole-6-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17099

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SY-5609

> <SYNONYMS>
(S)-7-(dimethylphosphoryl)-3-(2-((6,6-dimethylpiperidin-3-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)-1H-indole-6-carbonitrile; 1H-Indole-6-carbonitrile, 7-(dimethylphosphinyl)-3-[2-[[(3S)-6,6-dimethyl-3-piperidinyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]-; SY 5609; SY5609

$$$$