(3S,4R)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-1-pyrrolidinecarboxamide

C₁₇H₁₉F₃N₆OCAS 1310726-60-3380.38 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₁₇H₁₉F₃N₆O
Molar mass: 380.38 g/mol
Exact mass: 380.1572 Da
logP: 3.11Crippen estimate
Polar surface area: 81.8 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3
Stereocentres: S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

1310726-60-3

SMILES

CC[C@@H]1CN(C(O)=NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12

InChIKey

WYQFJHHDOKWSHR-MNOVXSKESA-N

InChI

InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1

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Names and synonyms

5 names

1-Pyrrolidinecarboxamide, 3-ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-, (3S,4R)-
Rel-(-)-(3S,4R)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
Upadacitinib
ABT 494
Rinvoq

Work with (3S,4R)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-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

Elsewhere

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