EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:759798 - upadacitinib hemihydrate

Default Structure
ChEBI IDCHEBI:759798
ChEBI Nameupadacitinib hemihydrate
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaH2O.C17H19F3N6O.C17H19F3N6O
Net Charge0
Average Mass778.763
Monoisotopic Mass778.32505
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3nccc3n12.CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3nccc3n12.O
InChIInChI=1S/2C17H19F3N6O.H2O/c2*1-2-10-7-25(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;/h2*3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1H2/t2*10-,11+;/m11./s1
InChIKeyGJMQTRCDSIQEFK-SCDRJROZSA-N
Roles Classification
Application:
antirheumatic drug  A drug used to treat rheumatoid arthritis.
ChEBI Ontology
Outgoing Relation(s)
upadacitinib hemihydrate (CHEBI:759798) has role antirheumatic drug (CHEBI:35842)
upadacitinib hemihydrate (CHEBI:759798) is a pyrrolopyrazine (CHEBI:48337)
Synonyms  Source
Rinvoq lqChEMBL
Upadacitinib (as hemihydrate)ChEMBL
Upadacitinib hemihydrateChEMBL
Upadacitinib hydrateChEMBL
Brand Name  Source
RinvoqChEMBL