chempirical

Larotrectinib sulfate

C21H24F2N6O6SCAS 1223405-08-0526.52 g/mol

Open in Covalent MOL file
NNNNHNONOHFFOHSOOOH
AlcoholAryl halideTertiary amineUrea

Properties

Molecular formula
C21H24F2N6O6S
Molar mass
526.52 g/mol
Exact mass
526.1446 Da
logP
2.29Crippen estimate
Polar surface area
160.6 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
3
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
1223405-08-0
SMILES
C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CC[C@@H](C4)O)C5=C(C=CC(=C5)F)F.OS(=O)(=O)O
InChIKey
PXHANKVTFWSDSG-QLOBERJESA-N
InChI
InChI=1S/C21H22F2N6O2.H2O4S/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;1-5(2,3)4/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);(H2,1,2,3,4)/t14-,18+;/m0./s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Loxo-101 (sulfate)

Work with Larotrectinib sulfate

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

(3S)-N-[5-[(2R)-2-(2,5-Difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-A]pyrimidin-3-yl]-3-hydroxy-1-pyrrolidinecarboxamide1223403-58-465 % similar (R)-5-(2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-A]pyrimidin-3-amine1223404-88-355 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook