Ivacaftor
N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
Molecular Identity
Ivacaftor
N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID: 16220172
Ivacaftor is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a quinolone, a monocarboxylic acid amide, a member of phenols and an aromatic amide.
2D Structure
Properties
C24H28N2O3
Molecular Formula
392.50
Molecular Weight
g/mol
392.2100
Exact Mass
Da
5.6
XLogP
Above Lipinski threshold
78.4
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
4
H-Bond Acceptors
671
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)CIsomeric SMILES
SMILES: CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)CSynonyms(20)
Ivacaftor873054-44-5VX-770KalydecoN-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamideivacaftorum1Y740ILL1ZCHEBI:669013-Quinolinecarboxamide, N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-DTXSID00236281ORKAMBI COMPONENT IVACAFTORSYMKEVI COMPONENT IVACAFTORTRIKAFTA COMPONENT IVACAFTOR3-Quinolinecarboxamide, N-(2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl)-1,4-dihydro-4-oxo-N-(2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ivacaftor
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