EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:234518 - Elexacaftor

Default Structure
ChEBI IDCHEBI:234518
ChEBI NameElexacaftor
Stars
DefinitionA small molecule CFTR (cystic fibrosis transmembrane conductance regulator) corrector used in combination with tezacaftor and ivacaftor for the treatment of cystic fibrosis patients with one F508del-CFTR mutation.
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC26H34F3N7O4S
Net Charge0
Average Mass597.664
Monoisotopic Mass597.23451
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C
InChIInChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1
InChIKeyMVRHVFSOIWFBTE-INIZCTEOSA-N
ChEBI Ontology
Outgoing Relation(s)
Elexacaftor (CHEBI:234518) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
N-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
Synonyms  Source
3-PYRIDINECARBOXAMIDE, N-((1,3-DIMETHYL-1H-PYRAZOL-4-YL)SULFONYL)-6-(3-(3,3,3-TRIFLUORO-2,2-DIMETHYLPROPOXY)-1H-PYRAZOL-1-YL)-2-((4S)-2,2,4-TRIMETHYL-1-PYRROLIDINYL)-ChEMBL
ElexacaftorChEMBL
VX-445ChEMBL
Brand Name  Source
Elexacaftor component of trikaftaChEMBL
Manual XrefsDatabases
D11507KEGG DRUG
DB15444DrugBank
Registry NumbersSources
CAS:2216712-66-0SUBMITTER
Citations