3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

C35H31F3N4O5 — CID 170083589

About 3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170083589) has the molecular formula C35H31F3N4O5 and a molecular weight of 644.65 g/mol. Its IUPAC name is 3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170083589
• Molecular Formula: C35H31F3N4O5
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.22
• IUPAC Name: 3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CO[C@@H]1CN(C(C)=O)C[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C35H31F3N4O5/c1-19-7-8-22(25(36)11-19)18-47-34-6-4-5-28(40-34)24-15-26(37)23(12-27(24)38)14-33-39-29-10-9-21(35(44)45)13-30(29)42(33)31-16-41(20(2)43)17-32(31)46-3/h4-13,15,31-32H,14,16-18H2,1-3H3,(H,44,45)/t31-,32-/m1/s1
• InChIKey: BJOQMYNYKGPEBC-ROJLCIKYSA-N
• XLogP: 6.11
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (CID 170083589) is 3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is CO[C@@H]1CN(C(C)=O)C[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is BJOQMYNYKGPEBC-ROJLCIKYSA-N. The full InChI is InChI=1S/C35H31F3N4O5/c1-19-7-8-22(25(36)11-19)18-47-34-6-4-5-28(40-34)24-15-26(37)23(12-27(24)38)14-33-39-29-10-9-21(35(44)45)13-30(29)42(33)31-16-41(20(2)43)17-32(31)46-3/h4-13,15,31-32H,14,16-18H2,1-3H3,(H,44,45)/t31-,32-/m1/s1.

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

3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 644.65 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170083589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).