N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide

C31H34N8O4 — CID 20691206

About N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide

N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide (PubChem CID 20691206) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide
• PubChem CID: 20691206
• Molecular Formula: C31H34N8O4
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.27
• IUPAC Name: N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(-n4cccn4)nc3)ccc2o1
• InChI: InChI=1S/C31H34N8O4/c1-21-17-23-18-24(9-10-26(23)43-21)34-31(36-29(41)22-8-11-27(32-19-22)39-16-6-12-33-39)35-25-7-2-3-15-38(30(25)42)20-28(40)37-13-4-5-14-37/h6,8-12,16-19,25H,2-5,7,13-15,20H2,1H3,(H2,34,35,36,41)
• InChIKey: PLDFRWJEIUQMEB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 137.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide?

The IUPAC name of N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide (CID 20691206) is N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide?

The canonical SMILES for N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(-n4cccn4)nc3)ccc2o1.

What is the InChIKey of N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide?

The InChIKey is PLDFRWJEIUQMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O4/c1-21-17-23-18-24(9-10-26(23)43-21)34-31(36-29(41)22-8-11-27(32-19-22)39-16-6-12-33-39)35-25-7-2-3-15-38(30(25)42)20-28(40)37-13-4-5-14-37/h6,8-12,16-19,25H,2-5,7,13-15,20H2,1H3,(H2,34,35,36,41).

What are the key properties of N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide?

N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide has a molecular weight of 582.67 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 20691206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).