2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid

C25H26BrFN4O4 — CID 59701026

About 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid

2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid (PubChem CID 59701026) has the molecular formula C25H26BrFN4O4 and a molecular weight of 545.41 g/mol. Its IUPAC name is 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid.

Molecular Properties

• Compound Name: 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
• PubChem CID: 59701026
• Molecular Formula: C25H26BrFN4O4
• Molecular Weight: 545.41 g/mol
• Exact Mass: 544.11
• IUPAC Name: 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
• SMILES: N/C(=N\C(C(=O)O)C1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
• InChI: InChI=1S/C25H26BrFN4O4/c26-17-12-15(22-16(13-17)8-11-35-22)4-5-18-19(2-1-3-20(18)27)23(32)31-25(28)30-21(24(33)34)14-6-9-29-10-7-14/h1-3,8,11-14,21,29H,4-7,9-10H2,(H,33,34)(H3,28,30,31,32)
• InChIKey: BKLZQSKHCWQJEO-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 129.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?

The IUPAC name of 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid (CID 59701026) is 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid.

What is the SMILES notation for 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?

The canonical SMILES for 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid is N/C(=N\C(C(=O)O)C1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12.

What is the InChIKey of 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?

The InChIKey is BKLZQSKHCWQJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN4O4/c26-17-12-15(22-16(13-17)8-11-35-22)4-5-18-19(2-1-3-20(18)27)23(32)31-25(28)30-21(24(33)34)14-6-9-29-10-7-14/h1-3,8,11-14,21,29H,4-7,9-10H2,(H,33,34)(H3,28,30,31,32).

What are the key properties of 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?

2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid has a molecular weight of 545.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid is sourced from PubChem (CID 59701026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).