2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

C33H31F4N5O4 — CID 176656111

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 176656111) has the molecular formula C33H31F4N5O4 and a molecular weight of 637.63 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 176656111
• Molecular Formula: C33H31F4N5O4
• Molecular Weight: 637.63 g/mol
• Exact Mass: 637.23
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5c(OC(F)F)cc(C(=O)O)cc5n4CC4(CF)CC4)CC3)n2)c(F)c1
• InChI: InChI=1S/C33H31F4N5O4/c34-18-33(8-9-33)19-42-26-13-23(31(43)44)14-27(46-32(36)37)30(26)40-28(42)16-41-10-6-21(7-11-41)25-2-1-3-29(39-25)45-17-22-5-4-20(15-38)12-24(22)35/h1-5,12-14,21,32H,6-11,16-19H2,(H,43,44)
• InChIKey: ABRKBAFTELFCAX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (CID 176656111) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5c(OC(F)F)cc(C(=O)O)cc5n4CC4(CF)CC4)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ABRKBAFTELFCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N5O4/c34-18-33(8-9-33)19-42-26-13-23(31(43)44)14-27(46-32(36)37)30(26)40-28(42)16-41-10-6-21(7-11-41)25-2-1-3-29(39-25)45-17-22-5-4-20(15-38)12-24(22)35/h1-5,12-14,21,32H,6-11,16-19H2,(H,43,44).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 637.63 g/mol, XLogP of 6.45, 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-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 176656111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).