Deutivacaftor
N-[2-tert-butyl-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
Molecular Identity
Deutivacaftor
N-[2-tert-butyl-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID: 71470491
2D Structure
Properties
C24H28N2O3
Molecular Formula
401.50
Molecular Weight
g/mol
401.2665
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: [2H]C([2H])([2H])C(C1=C(C=C(C(=C1)C(C)(C)C)NC(=O)C2=CNC3=CC=CC=C3C2=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]Synonyms(20)
Deutivacaftor1413431-07-8D9-ivacaftorIvacaftor D9SHA6U5FJZLVX-561CTP-656Deutivacaftor [USAN]DEUTIVACAFTOR [INN]DEUTIVACAFTOR [WHO-DD]N-{2-tert-Butyl-5-hydroxy-4-[2-(2H3)methyl(1,1,1,3,3,3-2H6)propan-2-yl]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxamidedeutivacaftorumN-(2-TERT-BUTYL-5-HYDROXY-4-(2-(2H3)METHYL(1,1,1,3,3,3-2H6)PROPAN-2-YL)PHENYL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDERefChem:5858473-QUINOLINECARBOXAMIDE, N-(2-(1,1-DIMETHYLETHYL)-4-(1,1-DI(METHYL-D3)ETHYL-2,2,2-D3)-5-HYDROXYPHENYL)-1,4-DIHYDRO-4-OXO-
Data from PubChem (NCBI)
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