Mrv1909 05201914562D          

 41 45  0  0  1  0            999 V2000
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    0.0964  -10.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -9.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6106   -8.6763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -9.9403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15177

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CN(C2=C(C=CC(=N2)N2C=CC(OCCC3(CC3)C(F)(F)F)=N2)C(=O)NS(=O)(=O)C2=CC=CC=C2)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1

> <INCHI_KEY>
IGEOJNMYRZUKIK-IBGZPJMESA-N

> <FORMULA>
C28H32F3N5O4S

> <MOLECULAR_WEIGHT>
591.65

> <EXACT_MASS>
591.212710193

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.41672380321539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(benzenesulfonyl)-6-(3-{2-[1-(trifluoromethyl)cyclopropyl]ethoxy}-1H-pyrazol-1-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
6.303538998666667

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.207994052682977

> <JCHEM_PKA_STRONGEST_BASIC>
1.309144982709569

> <JCHEM_POLAR_SURFACE_AREA>
106.41999999999999

> <JCHEM_REFRACTIVITY>
149.5866

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-03 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>
DB15177

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bamocaftor

> <SYNONYMS>
3-Pyridinecarboxamide, N-(phenylsulfonyl)-6-(3-(2-(1-(trifluoromethyl)cyclopropyl)ethoxy)-1H-pyrazol-1-yl)-2-((4S)-2,2,4-trimethyl-1-pyrrolidinyl)-; N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

> <SALTS>
Bamocaftor potassium

$$$$