2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C31H23F3N4O4 — CID 166089952

About 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 166089952) has the molecular formula C31H23F3N4O4 and a molecular weight of 572.54 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 166089952
• Molecular Formula: C31H23F3N4O4
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.17
• IUPAC Name: 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4)n3)cc2F)nc2ccc(C(=O)O)c(F)c21
• InChI: InChI=1S/C31H23F3N4O4/c1-41-12-11-38-27(36-26-10-9-21(31(39)40)29(34)30(26)38)14-20-13-24(33)22(15-23(20)32)25-3-2-4-28(37-25)42-17-19-7-5-18(16-35)6-8-19/h2-10,13,15H,11-12,14,17H2,1H3,(H,39,40)
• InChIKey: RRZHZSJQQVACCX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 166089952) is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4)n3)cc2F)nc2ccc(C(=O)O)c(F)c21.

What is the InChIKey of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is RRZHZSJQQVACCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O4/c1-41-12-11-38-27(36-26-10-9-21(31(39)40)29(34)30(26)38)14-20-13-24(33)22(15-23(20)32)25-3-2-4-28(37-25)42-17-19-7-5-18(16-35)6-8-19/h2-10,13,15H,11-12,14,17H2,1H3,(H,39,40).

What are the key properties of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 572.54 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).