Mrv1909 05201914322D          

 30 34  0  0  0  0            999 V2000
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   -1.1831   -3.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14885

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CC(C2=C3N(N=CN=C3N3CCC3)C(C)=N2)=C1C1=NC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3

> <INCHI_KEY>
CLGCHUKGBICQTE-UHFFFAOYSA-N

> <FORMULA>
C19H17F3N8

> <MOLECULAR_WEIGHT>
414.396

> <EXACT_MASS>
414.152827068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13519519183746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(azetidin-1-yl)-7-methylimidazo[4,3-f][1,2,4]triazin-5-yl]-1-methyl-1H-pyrazol-5-yl}-5-(trifluoromethyl)pyridine

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.3871804506666665

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8875347344128155

> <JCHEM_POLAR_SURFACE_AREA>
77.03000000000002

> <JCHEM_REFRACTIVITY>
127.2004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14885

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-05180999

$$$$