Lifitegrast

C₂₉H₂₄Cl₂N₂O₇S — CID 11965427

About Lifitegrast

Lifitegrast (PubChem CID 11965427) has the molecular formula C₂₉H₂₄Cl₂N₂O₇S and a molecular weight of 615.49 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: Lifitegrast
• PubChem CID: 11965427
• Molecular Formula: C₂₉H₂₄Cl₂N₂O₇S
• Molecular Weight: 615.49 g/mol
• Exact Mass: 614.07
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
• InChI: InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
• InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
• XLogP: 4.77
• TPSA: 133.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.49
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Lifitegrast?

The IUPAC name of Lifitegrast (CID 11965427) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for Lifitegrast?

The canonical SMILES for Lifitegrast is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.

What is the InChIKey of Lifitegrast?

The InChIKey is JFOZKMSJYSPYLN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1.

What are the key properties of Lifitegrast?

Lifitegrast has a molecular weight of 615.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Lifitegrast is sourced from PubChem (CID 11965427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11965427 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5174 — approved-drug record (CC BY-SA 4.0)

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