72165228
  -OEChem-10051722493D

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M  END
> <DATABASE_ID>
DB12597

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VOVZXURTCKPRDQ-CQSZACIVSA-N/SDF?record_type=3d

> <SMILES>
O[C@@H]1CCN(C1)C1=C(C=C(C=N1)C(=O)NC1=CC=C(OC(F)(F)Cl)C=C1)C1=CC=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1

> <INCHI_KEY>
VOVZXURTCKPRDQ-CQSZACIVSA-N

> <FORMULA>
C20H18ClF2N5O3

> <MOLECULAR_WEIGHT>
449.84

> <EXACT_MASS>
449.1066235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.879801788859695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.398170748666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.339113455171315

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.057524962282356

> <JCHEM_PKA_STRONGEST_BASIC>
4.190990084150008

> <JCHEM_POLAR_SURFACE_AREA>
103.37000000000002

> <JCHEM_REFRACTIVITY>
104.807

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2H-pyrazol-3-yl)pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$