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

C31H29FN8O3 — CID 139208505

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208505) has the molecular formula C31H29FN8O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 139208505
• Molecular Formula: C31H29FN8O3
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.23
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: Cn1cnnc1Cn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H29FN8O3/c1-38-19-34-37-29(38)17-40-27-14-22(31(41)42)7-8-26(27)35-28(40)16-39-11-9-21(10-12-39)25-3-2-4-30(36-25)43-18-23-6-5-20(15-33)13-24(23)32/h2-8,13-14,19,21H,9-12,16-18H2,1H3,(H,41,42)
• InChIKey: DWSJKJUYKBOFCE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 134.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208505) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)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]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid is Cn1cnnc1Cn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.

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

The InChIKey is DWSJKJUYKBOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3/c1-38-19-34-37-29(38)17-40-27-14-22(31(41)42)7-8-26(27)35-28(40)16-39-11-9-21(10-12-39)25-3-2-4-30(36-25)43-18-23-6-5-20(15-33)13-24(23)32/h2-8,13-14,19,21H,9-12,16-18H2,1H3,(H,41,42).

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 580.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).