2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid

C36H26F3N5O4 — CID 166089758

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 166089758) has the molecular formula C36H26F3N5O4 and a molecular weight of 649.63 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid
• PubChem CID: 166089758
• Molecular Formula: C36H26F3N5O4
• Molecular Weight: 649.63 g/mol
• Exact Mass: 649.19
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3ccccn3)cc(C(=O)O)cc21
• InChI: InChI=1S/C36H26F3N5O4/c1-47-12-11-44-32-16-24(36(45)46)14-26(30-5-2-3-10-41-30)35(32)43-33(44)17-23-15-29(39)25(18-28(23)38)31-6-4-7-34(42-31)48-20-22-9-8-21(19-40)13-27(22)37/h2-10,13-16,18H,11-12,17,20H2,1H3,(H,45,46)
• InChIKey: YRGZDPNCOWMJBS-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 123.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.63
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid (CID 166089758) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3ccccn3)cc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid?

The InChIKey is YRGZDPNCOWMJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F3N5O4/c1-47-12-11-44-32-16-24(36(45)46)14-26(30-5-2-3-10-41-30)35(32)43-33(44)17-23-15-29(39)25(18-28(23)38)31-6-4-7-34(42-31)48-20-22-9-8-21(19-40)13-27(22)37/h2-10,13-16,18H,11-12,17,20H2,1H3,(H,45,46).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 649.63 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).