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

C28H31FN6O4 — CID 20691300

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

N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide (PubChem CID 20691300) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
• PubChem CID: 20691300
• Molecular Formula: C28H31FN6O4
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.24
• IUPAC Name: N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3cccnc3)cc(F)c2o1
• InChI: InChI=1S/C28H31FN6O4/c1-18-13-20-14-21(15-22(29)25(20)39-18)31-28(33-26(37)19-7-6-9-30-16-19)32-23-8-2-3-12-35(27(23)38)17-24(36)34-10-4-5-11-34/h6-7,9,13-16,23H,2-5,8,10-12,17H2,1H3,(H2,31,32,33,37)
• InChIKey: JGLOUTQGIZYHIV-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide (CID 20691300) is N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3cccnc3)cc(F)c2o1.

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

The InChIKey is JGLOUTQGIZYHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-18-13-20-14-21(15-22(29)25(20)39-18)31-28(33-26(37)19-7-6-9-30-16-19)32-23-8-2-3-12-35(27(23)38)17-24(36)34-10-4-5-11-34/h6-7,9,13-16,23H,2-5,8,10-12,17H2,1H3,(H2,31,32,33,37).

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

N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide is sourced from PubChem (CID 20691300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).