Mrv1652310211601382D          

 32 36  0  0  0  0            999 V2000
    2.1665   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -6.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -6.0582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -5.3240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -6.9649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -7.6518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 25 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12690

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(N=C1C1CCN(CC1)C1=C2C=NNC2=NC=N1)C1=CC=C(F)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)

> <INCHI_KEY>
FYXRSVDHGLUMHB-UHFFFAOYSA-N

> <FORMULA>
C21H19F4N7

> <MOLECULAR_WEIGHT>
445.426

> <EXACT_MASS>
445.163806292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25416128242812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.9943598263333326

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.164994489743373

> <JCHEM_PKA_STRONGEST_BASIC>
5.91909210484495

> <JCHEM_POLAR_SURFACE_AREA>
75.52000000000001

> <JCHEM_REFRACTIVITY>
112.47480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl}-1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12690

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2584702

$$$$