Mrv1652310211600552D          

 28 30  0  0  1  0            999 V2000
   -1.5661    3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3069    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    4.7502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    3.7717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    5.3857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 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
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12566

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@](C)(NC1=CC=NC(=N1)C1=CNC2=NC=CC=C12)C(=O)NCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1

> <INCHI_KEY>
ASUGUQWIHMTFJL-QGZVFWFLSA-N

> <FORMULA>
C18H19F3N6O

> <MOLECULAR_WEIGHT>
392.386

> <EXACT_MASS>
392.157243745

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18705468665652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-methyl-2-[(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.0220929376666668

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.08973388910642

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759364487301633

> <JCHEM_PKA_STRONGEST_BASIC>
4.996658067128944

> <JCHEM_POLAR_SURFACE_AREA>
95.58999999999999

> <JCHEM_REFRACTIVITY>
109.50769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-methyl-2-[(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12566

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Decernotinib

> <SYNONYMS>
Adelatinib; Decernotinib

$$$$