2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C30H30FN5O4 — CID 134611041

About 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 134611041) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 134611041
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4)n3)CC2)nc2ccc(C(=O)O)c(F)c21
• InChI: InChI=1S/C30H30FN5O4/c1-39-16-15-36-26(33-25-10-9-23(30(37)38)28(31)29(25)36)18-35-13-11-22(12-14-35)24-3-2-4-27(34-24)40-19-21-7-5-20(17-32)6-8-21/h2-10,22H,11-16,18-19H2,1H3,(H,37,38)
• InChIKey: NKNKXCQSWOHJQE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 134611041) is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4)n3)CC2)nc2ccc(C(=O)O)c(F)c21.

What is the InChIKey of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is NKNKXCQSWOHJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-39-16-15-36-26(33-25-10-9-23(30(37)38)28(31)29(25)36)18-35-13-11-22(12-14-35)24-3-2-4-27(34-24)40-19-21-7-5-20(17-32)6-8-21/h2-10,22H,11-16,18-19H2,1H3,(H,37,38).

What are the key properties of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 543.60 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).