Mrv1718011291812482D          

 31 35  0  0  0  0            999 V2000
   -2.3090    1.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    0.7443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7873   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -0.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    1.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.7443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -2.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.8961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.2885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6824    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -0.5732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    2.7256    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 11 10  2  0  0  0  0
 10 12  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
 14 17  1  0  0  0  0
 16 11  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14723

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1CCN(C1)C(=O)NC1=C2N=C(C=CN2N=C1)N1CCC[C@@H]1C1=C(F)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1

> <INCHI_KEY>
NYNZQNWKBKUAII-KBXCAEBGSA-N

> <FORMULA>
C21H22F2N6O2

> <MOLECULAR_WEIGHT>
428.444

> <EXACT_MASS>
428.177230298

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.611712144236215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.4405323549999984

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.995396518378573

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.935050752364885

> <JCHEM_PKA_STRONGEST_BASIC>
0.7049689419211188

> <JCHEM_POLAR_SURFACE_AREA>
86.0

> <JCHEM_REFRACTIVITY>
122.96429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14723

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Larotrectinib

> <SYNONYMS>
Larotrectinib

> <PRODUCTS>
Vitrakvi

> <SALTS>
Larotrectinib sulfate

$$$$