2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C34H26F5N5O4 — CID 166089370

About 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 166089370) has the molecular formula C34H26F5N5O4 and a molecular weight of 663.60 g/mol. Its IUPAC name is 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 166089370
• Molecular Formula: C34H26F5N5O4
• Molecular Weight: 663.60 g/mol
• Exact Mass: 663.19
• IUPAC Name: 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C(F)F)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C34H26F5N5O4/c1-47-10-9-43-30-13-20(33(45)46)7-8-29(30)41-31(43)14-22-12-27(37)24(15-26(22)36)28-3-2-4-32(42-28)48-18-21-6-5-19(11-25(21)35)23-16-40-44(17-23)34(38)39/h2-8,11-13,15-17,34H,9-10,14,18H2,1H3,(H,45,46)
• InChIKey: ZFLGXZPCLFYDII-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.60
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 166089370) is 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C(F)F)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is ZFLGXZPCLFYDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F5N5O4/c1-47-10-9-43-30-13-20(33(45)46)7-8-29(30)41-31(43)14-22-12-27(37)24(15-26(22)36)28-3-2-4-32(42-28)48-18-21-6-5-19(11-25(21)35)23-16-40-44(17-23)34(38)39/h2-8,11-13,15-17,34H,9-10,14,18H2,1H3,(H,45,46).

What are the key properties of 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 663.60 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).