chempirical

(3S)-N-[5-[(2R)-2-(2,5-Difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-A]pyrimidin-3-yl]-3-hydroxy-1-pyrrolidinecarboxamide

C21H22F2N6O2CAS 1223403-58-4428.44 g/mol

Open in Covalent MOL file
ONHNNNFFNNHO
AlcoholAryl halideTertiary amine

Properties

Molecular formula
C21H22F2N6O2
Molar mass
428.44 g/mol
Exact mass
428.1772 Da
logP
2.96Crippen estimate
Polar surface area
89.5 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
1223403-58-4
SMILES
OC(=Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey
NYNZQNWKBKUAII-KBXCAEBGSA-N
InChI
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

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Names and synonyms

4 names
  • 1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)-
  • ARRY 470
  • LOXO 101
  • Larotrectinib

Work with (3S)-N-[5-[(2R)-2-(2,5-Difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-A]pyrimidin-3-yl]-3-hydroxy-1-pyrrolidinecarboxamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Larotrectinib sulfate1223405-08-065 % similar (R)-5-(2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-A]pyrimidin-3-amine1223404-88-361 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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