Mrv1909 05201915322D          

 41 44  0  0  1  0            999 V2000
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    1.6537   -0.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5538    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8573   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15444

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CN(C2=NC(=CC=C2C(=O)NS(=O)(=O)C2=CN(C)N=C2C)N2C=CC(OCC(C)(C)C(F)(F)F)=N2)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1

> <INCHI_KEY>
MVRHVFSOIWFBTE-INIZCTEOSA-N

> <FORMULA>
C26H34F3N7O4S

> <MOLECULAR_WEIGHT>
597.66

> <EXACT_MASS>
597.234508266

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
60.59250349960553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.037833923000001

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.096259937195128

> <JCHEM_PKA_STRONGEST_BASIC>
2.0860502856491627

> <JCHEM_POLAR_SURFACE_AREA>
124.24000000000001

> <JCHEM_REFRACTIVITY>
160.1287

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-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>
DB15444

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Elexacaftor

> <SYNONYMS>
Elexacaftor

> <PRODUCTS>
Kaftrio; Trikafta

$$$$