Mrv2304 05292315262D          

 32 35  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -1.1298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.4394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    1.5671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    0.5276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    1.0374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17832

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CCC2=C(C1)NN=C2C(=O)N1CCC(CC1)C1=CC=C(F)C(F)=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F5N4O2/c1-11(31)30-9-6-14-16(10-30)27-28-19(14)20(32)29-7-4-12(5-8-29)13-2-3-15(22)18(23)17(13)21(24,25)26/h2-3,12H,4-10H2,1H3,(H,27,28)

> <INCHI_KEY>
HAGSLCBZFRRBLS-UHFFFAOYSA-N

> <FORMULA>
C21H21F5N4O2

> <MOLECULAR_WEIGHT>
456.417

> <EXACT_MASS>
456.158466747

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.7089442882686487

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38416117247345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-{4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl)ethan-1-one

> <JCHEM_LOGP>
2.5238948489999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
69.3

> <JCHEM_REFRACTIVITY>
107.4383

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-6-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17832

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tinlarebant

> <SYNONYMS>
1-(3-(4-(3,4-difluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-1h,4h,5h,6h,7h-pyrazolo(3,4-c)pyridin-6-yl)ethan-1-one; 1-(3-{4-[3,4-Difluoro-2-(Trifluoromethyl)Phenyl]Piperidine-1-Carbonyl}-1H,4H,5H,6H,7H-Pyrazolo[3,4-C]Pyridin-6-Yl)Ethan-1-One; Ethanone, 1-(3-((4-(3,4-difluoro-2-(trifluoromethyl)phenyl)-1-piperidinyl)carbonyl)-1,4,5,7-tetrahydro-6h-pyrazolo(3,4-c)pyridin-6-yl)

$$$$