2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C33H32ClN5O5 — CID 175227364

About 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175227364) has the molecular formula C33H32ClN5O5 and a molecular weight of 614.10 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175227364
• Molecular Formula: C33H32ClN5O5
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.21
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cc1cc2c(Cl)ccc(C(=O)Nc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)CC4)n3)c2o1
• InChI: InChI=1S/C33H32ClN5O5/c1-19-15-24-25(34)7-6-23(31(24)44-19)32(40)37-29-4-2-3-26(35-29)20-9-12-38(13-10-20)18-30-36-27-8-5-21(33(41)42)16-28(27)39(30)17-22-11-14-43-22/h2-8,15-16,20,22H,9-14,17-18H2,1H3,(H,41,42)(H,35,37,40)
• InChIKey: QHTHBFWDLWTFEO-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 122.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175227364) is 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cc1cc2c(Cl)ccc(C(=O)Nc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)CC4)n3)c2o1.

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

The InChIKey is QHTHBFWDLWTFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O5/c1-19-15-24-25(34)7-6-23(31(24)44-19)32(40)37-29-4-2-3-26(35-29)20-9-12-38(13-10-20)18-30-36-27-8-5-21(33(41)42)16-28(27)39(30)17-22-11-14-43-22/h2-8,15-16,20,22H,9-14,17-18H2,1H3,(H,41,42)(H,35,37,40).

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

2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 614.10 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-carbonyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175227364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).