3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid

C35H28F3N5O5 — CID 156731232

About 3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid

3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 156731232) has the molecular formula C35H28F3N5O5 and a molecular weight of 655.63 g/mol. Its IUPAC name is 3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 156731232
• Molecular Formula: C35H28F3N5O5
• Molecular Weight: 655.63 g/mol
• Exact Mass: 655.20
• IUPAC Name: 3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COC1CN(C(C)=O)CC1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C35H28F3N5O5/c1-19(44)42-16-31(32(17-42)47-2)43-30-12-21(35(45)46)8-9-29(30)40-33(43)13-23-11-27(38)24(14-26(23)37)28-4-3-5-34(41-28)48-18-22-7-6-20(15-39)10-25(22)36/h3-12,14,31-32H,13,16-18H2,1-2H3,(H,45,46)
• InChIKey: QOHUHIAEXXNBQY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 130.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid (CID 156731232) is 3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid is COC1CN(C(C)=O)CC1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

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

The InChIKey is QOHUHIAEXXNBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N5O5/c1-19(44)42-16-31(32(17-42)47-2)43-30-12-21(35(45)46)8-9-29(30)40-33(43)13-23-11-27(38)24(14-26(23)37)28-4-3-5-34(41-28)48-18-22-7-6-20(15-39)10-25(22)36/h3-12,14,31-32H,13,16-18H2,1-2H3,(H,45,46).

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

3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 655.63 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).