Mrv1909 03042300002D          

 37 40  0  0  1  0            999 V2000
    2.9646    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    7.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6791    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    8.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    9.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.0833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    0.5015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    1.1726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    8.0652    0.0000 C   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
  2  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 24 33  1  0  0  0  0
 20 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17582

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CO)NC1=CC(=CC(=N1)N1CCOCC1)C1=CC(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1

> <INCHI_KEY>
GZMYLSJUNSCMTD-MOPGFXCFSA-N

> <FORMULA>
C26H34F3N5O3

> <MOLECULAR_WEIGHT>
521.585

> <EXACT_MASS>
521.261374464

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892961024973731

> <JCHEM_AVERAGE_POLARIZABILITY>
54.531830001167954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-N-[3-(2-{[(2R)-1-hydroxypropan-2-yl]amino}-6-(morpholin-4-yl)pyridin-4-yl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

> <JCHEM_LOGP>
3.950947218666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.129391911423218

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.639869151222662

> <JCHEM_PKA_STRONGEST_BASIC>
7.96580212161231

> <JCHEM_POLAR_SURFACE_AREA>
89.96

> <JCHEM_REFRACTIVITY>
139.84350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17582

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Exarafenib

> <SYNONYMS>
KIN-2787 free base

> <SALTS>
Exarafenib hydrochloride

$$$$