Mrv1652310201623112D          

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M  END
> <DATABASE_ID>
DB12012

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)

> <INCHI_KEY>
BATCTBJIJJEPHM-UHFFFAOYSA-N

> <FORMULA>
C23H20F3N5O2

> <MOLECULAR_WEIGHT>
455.441

> <EXACT_MASS>
455.156909393

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.221081211971054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.8695770843333337

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.22545364573884

> <JCHEM_PKA_STRONGEST_BASIC>
1.3806541878702

> <JCHEM_POLAR_SURFACE_AREA>
80.24

> <JCHEM_REFRACTIVITY>
120.0187

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12012

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-04457845

$$$$