(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid

C24H17ClF3N3O4 — CID 164588569

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid (PubChem CID 164588569) has the molecular formula C24H17ClF3N3O4 and a molecular weight of 503.86 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
• PubChem CID: 164588569
• Molecular Formula: C24H17ClF3N3O4
• Molecular Weight: 503.86 g/mol
• Exact Mass: 503.09
• IUPAC Name: (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
• SMILES: Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)c2c(F)cc(F)cc21
• InChI: InChI=1S/C24H17ClF3N3O4/c1-30-19-11-13(26)10-17(28)21(19)31(24(30)35)14-7-5-12(6-8-14)9-18(23(33)34)29-22(32)20-15(25)3-2-4-16(20)27/h2-8,10-11,18H,9H2,1H3,(H,29,32)(H,33,34)/t18-/m0/s1
• InChIKey: OKQQKKDUBGPPTI-SFHVURJKSA-N
• XLogP: 3.83
• TPSA: 93.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.86
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid (CID 164588569) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid is Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)c2c(F)cc(F)cc21.

What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?

The InChIKey is OKQQKKDUBGPPTI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4/c1-30-19-11-13(26)10-17(28)21(19)31(24(30)35)14-7-5-12(6-8-14)9-18(23(33)34)29-22(32)20-15(25)3-2-4-16(20)27/h2-8,10-11,18H,9H2,1H3,(H,29,32)(H,33,34)/t18-/m0/s1.

What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 503.86 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 164588569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).