5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide

C31H36FN7O5 — CID 20691299

About 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide

5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide (PubChem CID 20691299) has the molecular formula C31H36FN7O5 and a molecular weight of 605.67 g/mol. Its IUPAC name is 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide
• PubChem CID: 20691299
• Molecular Formula: C31H36FN7O5
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.28
• IUPAC Name: 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)cc(F)c2o1
• InChI: InChI=1S/C31H36FN7O5/c1-19-14-21-15-22(16-23(32)27(21)44-19)34-31(36-28(41)20-9-10-24(33-17-20)29(42)37(2)3)35-25-8-4-5-13-39(30(25)43)18-26(40)38-11-6-7-12-38/h9-10,14-17,25H,4-8,11-13,18H2,1-3H3,(H2,34,35,36,41)
• InChIKey: NCGZZKOYJAIGFJ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 140.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide?

The IUPAC name of 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide (CID 20691299) is 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide?

The canonical SMILES for 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)cc(F)c2o1.

What is the InChIKey of 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide?

The InChIKey is NCGZZKOYJAIGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O5/c1-19-14-21-15-22(16-23(32)27(21)44-19)34-31(36-28(41)20-9-10-24(33-17-20)29(42)37(2)3)35-25-8-4-5-13-39(30(25)43)18-26(40)38-11-6-7-12-38/h9-10,14-17,25H,4-8,11-13,18H2,1-3H3,(H2,34,35,36,41).

What are the key properties of 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide?

5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide has a molecular weight of 605.67 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 20691299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).