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

C64H52F4N12O8 — CID 170322935

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

2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 170322935) has the molecular formula C64H52F4N12O8 and a molecular weight of 1193.19 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 170322935
• Molecular Formula: C64H52F4N12O8
• Molecular Weight: 1193.19 g/mol
• Exact Mass: 1192.40
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-n5ccnc5)nc4)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-n5ccnc5)nc4)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/2C32H26F2N6O4/c2*1-43-12-11-40-28-14-21(32(41)42)6-7-27(28)37-30(40)15-22-13-25(34)23(16-24(22)33)26-3-2-4-31(38-26)44-18-20-5-8-29(36-17-20)39-10-9-35-19-39/h2*2-10,13-14,16-17,19H,11-12,15,18H2,1H3,(H,41,42)
• InChIKey: OZHXYHNASDFZDG-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 234.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.19
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 170322935) is 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-n5ccnc5)nc4)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-n5ccnc5)nc4)n3)cc2F)nc2ccc(C(=O)O)cc21.

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

The InChIKey is OZHXYHNASDFZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H26F2N6O4/c2*1-43-12-11-40-28-14-21(32(41)42)6-7-27(28)37-30(40)15-22-13-25(34)23(16-24(22)33)26-3-2-4-31(38-26)44-18-20-5-8-29(36-17-20)39-10-9-35-19-39/h2*2-10,13-14,16-17,19H,11-12,15,18H2,1H3,(H,41,42).

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

2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 1193.19 g/mol, XLogP of 10.94, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170322935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).