Mrv2304 07182320372D          

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M  END
> <DATABASE_ID>
DBSALT003278

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCC(O)=O.FC1=C(C=CN=C1C(F)(F)F)C(=O)N1CCC(CC1)N1CC(CC#N)(C1)N1C=C(C=N1)C1=NC=NC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C26H23F4N9O.C6H10O4/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
CEGWJIQFBNFMHQ-UHFFFAOYSA-N

> <FORMULA>
C32H33F4N9O5

> <MOLECULAR_WEIGHT>
699.668

> <EXACT_MASS>
699.254077851

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.586651784269943

> <JCHEM_AVERAGE_POLARIZABILITY>
53.1117598749456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile; hexanedioic acid

> <JCHEM_LOGP>
1.8770987429999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893639635740405

> <JCHEM_PKA_STRONGEST_BASIC>
6.401530639101422

> <JCHEM_POLAR_SURFACE_AREA>
119.62

> <JCHEM_REFRACTIVITY>
146.85619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
itacitinib adipate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003278

> <NAME>
Itacitinib adipate

> <DRUG_DRUGBANK_ID>
DB12154

> <DRUG_NAME>
Itacitinib

> <CAS_NUMBER>
1334302-63-4

> <UNII>
XZG407XE0Y

$$$$