3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid

C27H21ClFN3O5 — CID 172632862

About 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid

3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid (PubChem CID 172632862) has the molecular formula C27H21ClFN3O5 and a molecular weight of 521.93 g/mol. Its IUPAC name is 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
• PubChem CID: 172632862
• Molecular Formula: C27H21ClFN3O5
• Molecular Weight: 521.93 g/mol
• Exact Mass: 521.12
• IUPAC Name: 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
• SMILES: O=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CC(O)C5)cc4)c4cc(Cl)ccc43)CC2)c1F
• InChI: InChI=1S/C27H21ClFN3O5/c28-16-6-9-21-22(12-16)31(17-7-4-15(5-8-17)24(34)30-13-18(33)14-30)26(37)32(21)27(10-11-27)20-3-1-2-19(23(20)29)25(35)36/h1-9,12,18,33H,10-11,13-14H2,(H,35,36)
• InChIKey: AQOFYMOJUDGSAS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 104.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.93
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid?

The IUPAC name of 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid (CID 172632862) is 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid.

What is the SMILES notation for 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid?

The canonical SMILES for 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid is O=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CC(O)C5)cc4)c4cc(Cl)ccc43)CC2)c1F.

What is the InChIKey of 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid?

The InChIKey is AQOFYMOJUDGSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O5/c28-16-6-9-21-22(12-16)31(17-7-4-15(5-8-17)24(34)30-13-18(33)14-30)26(37)32(21)27(10-11-27)20-3-1-2-19(23(20)29)25(35)36/h1-9,12,18,33H,10-11,13-14H2,(H,35,36).

What are the key properties of 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid?

3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid has a molecular weight of 521.93 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid is sourced from PubChem (CID 172632862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).