2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H23ClF3N3O4 — CID 155190761

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155190761) has the molecular formula C31H23ClF3N3O4 and a molecular weight of 593.99 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 155190761
• Molecular Formula: C31H23ClF3N3O4
• Molecular Weight: 593.99 g/mol
• Exact Mass: 593.13
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)c(F)c3F)n(CC3CCO3)c2c1
• InChI: InChI=1S/C31H23ClF3N3O4/c32-20-7-4-19(23(33)14-20)16-42-28-3-1-2-24(37-28)22-8-5-17(29(34)30(22)35)13-27-36-25-9-6-18(31(39)40)12-26(25)38(27)15-21-10-11-41-21/h1-9,12,14,21H,10-11,13,15-16H2,(H,39,40)
• InChIKey: NUIVZCFDKAKTAK-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.99
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155190761) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)c(F)c3F)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is NUIVZCFDKAKTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF3N3O4/c32-20-7-4-19(23(33)14-20)16-42-28-3-1-2-24(37-28)22-8-5-17(29(34)30(22)35)13-27-36-25-9-6-18(31(39)40)12-26(25)38(27)15-21-10-11-41-21/h1-9,12,14,21H,10-11,13,15-16H2,(H,39,40).

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 593.99 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).