Larotrectinib sulfate

C₂₁H₂₄F₂N₆O₆SCAS 1223405-08-0526.52 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Tertiary amine Urea

Properties

Molecular formula: C₂₁H₂₄F₂N₆O₆S
Molar mass: 526.52 g/mol
Exact mass: 526.1446 Da
logP: 2.29Crippen estimate
Polar surface area: 160.6 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 3
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P301+P317, P319, P330, P501

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

Weigh it out

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(3S)-N-[5-[(2R)-2-(2,5-Difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-1-pyrrolidinecarboxamide1223403-58-4Free base

Similar compounds

(R)-5-(2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-A]pyrimidin-3-amine1223404-88-355 % similar Selitrectinib2097002-61-242 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook