Mrv1909 03242123182D          

 36 39  0  0  1  0            999 V2000
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    0.0000    2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.5063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.5063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
  6 12  1  0  0  0  0
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 14  5  1  0  0  0  0
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  2 15  1  0  0  0  0
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 28 31  1  0  0  0  0
 32 27  1  0  0  0  0
 22 32  2  0  0  0  0
 33 20  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  2  0  0  0  0
  1 35  2  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16657

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)[C@H]1CCN(C[C@@H]1N1CCC[C@@H](NC2=CC(=CC(Cl)=C2)C(F)(F)F)C1=O)C1=NC=NC(N)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1

> <INCHI_KEY>
QLRRJMOBVVGXEJ-XHSDSOJGSA-N

> <FORMULA>
C22H24ClF4N7O2

> <MOLECULAR_WEIGHT>
529.92

> <EXACT_MASS>
529.1616134

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08477399078033303

> <JCHEM_AVERAGE_POLARIZABILITY>
47.139441186074556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3'R,4'S)-1'-(6-amino-5-fluoropyrimidin-4-yl)-3-{[3-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxo-[1,3'-bipiperidine]-4'-carboxamide

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.1902829916666677

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.539385068860556

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.96395725437247

> <JCHEM_PKA_STRONGEST_BASIC>
4.96683641295564

> <JCHEM_POLAR_SURFACE_AREA>
130.47

> <JCHEM_REFRACTIVITY>
127.86179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16657

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vecabrutinib

> <SALTS>
Vecabrutinib succinate

$$$$