Deutivacaftor

C₂₄H₂₈N₂O₃ — CID 71470491

About Deutivacaftor

Deutivacaftor (PubChem CID 71470491) has the molecular formula C₂₄H₂₈N₂O₃ and a molecular weight of 401.55 g/mol. Its IUPAC name is 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 Properties

• Compound Name: Deutivacaftor
• PubChem CID: 71470491
• Molecular Formula: C₂₄H₂₈N₂O₃
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.27
• IUPAC Name: 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
• SMILES: [2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3
• InChIKey: PURKAOJPTOLRMP-ASMGOKTBSA-N
• XLogP: 5.08
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Deutivacaftor?

The IUPAC name of Deutivacaftor (CID 71470491) is 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.

What is the SMILES notation for Deutivacaftor?

The canonical SMILES for Deutivacaftor is [2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of Deutivacaftor?

The InChIKey is PURKAOJPTOLRMP-ASMGOKTBSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3.

What are the key properties of Deutivacaftor?

Deutivacaftor has a molecular weight of 401.55 g/mol, XLogP of 5.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Deutivacaftor is sourced from PubChem (CID 71470491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71470491 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5848 — approved-drug record (CC BY-SA 4.0)

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