(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
NNNNHNONHFFF
Alkyl halideUrea

Properties

Molecular formula
C17H19F3N6O
Molar mass
380.38 g/mol
Exact mass
380.1572 Da
logP
2.91Crippen estimate
Polar surface area
78.3 Ų
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.

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Identifiers

CAS number
1310726-60-3
SMILES
CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
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
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C17H20F3N6O 381.1645
[M + Na]+
[M + Na]+ Calcd for C17H19F3N6NaO 403.1465
[M − H]−
[M − H]− Calcd for C17H18F3N6O 379.1500
Elemental analysis
Anal. Calcd for C17H19F3N6O: C, 53.68; H, 5.04; N, 22.09.

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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

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