2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C32H27F4N3O4 — CID 166089250

About 2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 166089250) has the molecular formula C32H27F4N3O4 and a molecular weight of 593.58 g/mol. Its IUPAC name is 2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 166089250
• Molecular Formula: C32H27F4N3O4
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.19
• IUPAC Name: 2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(C)(F)F)cc4)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H27F4N3O4/c1-32(35,36)22-9-6-19(7-10-22)18-43-30-5-3-4-26(38-30)23-17-24(33)21(14-25(23)34)16-29-37-27-11-8-20(31(40)41)15-28(27)39(29)12-13-42-2/h3-11,14-15,17H,12-13,16,18H2,1-2H3,(H,40,41)
• InChIKey: CCGZFDSNZDWOQW-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 166089250) is 2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(C)(F)F)cc4)n3)cc2F)nc2ccc(C(=O)O)cc21.

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

The InChIKey is CCGZFDSNZDWOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N3O4/c1-32(35,36)22-9-6-19(7-10-22)18-43-30-5-3-4-26(38-30)23-17-24(33)21(14-25(23)34)16-29-37-27-11-8-20(31(40)41)15-28(27)39(29)12-13-42-2/h3-11,14-15,17H,12-13,16,18H2,1-2H3,(H,40,41).

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

2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 593.58 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).