2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H30ClFN4O4 — CID 175431440

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175431440) has the molecular formula C32H30ClFN4O4 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175431440
• Molecular Formula: C32H30ClFN4O4
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.19
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: C#Cc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1
• InChI: InChI=1S/C32H30ClFN4O4/c1-2-20-14-23(32(39)40)15-28-31(20)36-29(38(28)17-25-10-13-41-25)18-37-11-8-21(9-12-37)27-4-3-5-30(35-27)42-19-22-6-7-24(33)16-26(22)34/h1,3-7,14-16,21,25H,8-13,17-19H2,(H,39,40)
• InChIKey: AAFLOOKXGHDJIS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175431440) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is C#Cc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is AAFLOOKXGHDJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O4/c1-2-20-14-23(32(39)40)15-28-31(20)36-29(38(28)17-25-10-13-41-25)18-37-11-8-21(9-12-37)27-4-3-5-30(35-27)42-19-22-6-7-24(33)16-26(22)34/h1,3-7,14-16,21,25H,8-13,17-19H2,(H,39,40).

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175431440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).