Upadacitinib
(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
Molecular Identity
Upadacitinib
(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID: 58557659
2D Structure
Properties
C17H19F3N6O
Molecular Formula
380.40
Molecular Weight
g/mol
380.1572
Exact Mass
Da
2.7
XLogP
Drug-like (Lipinski: < 5)
78.3
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
561
Complexity
SMILES
Canonical SMILES
SMILES: CCC1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)FIsomeric SMILES
SMILES: CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)FSynonyms(20)
Upadacitinib1310726-60-3ABT-494Upadacitinib anhydrous4RA0KN46E0(3S,4R)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-1-pyrrolidinecarboxamideDTXSID901027919(3S,4R)-3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-1-pyrrolidinecarboxamideupadacitinibumRefChem:57163L04AA44DTXCID401513480(3S,4R)-3-ethyl-4-(1,5,7,10-tetraazatricyclo(7.3.0.0^(2,6))dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamideRinvoq(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
Data from PubChem (NCBI)
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