3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C23H17BrFN3O2 — CID 175738109

About 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 175738109) has the molecular formula C23H17BrFN3O2 and a molecular weight of 466.31 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 175738109
• Molecular Formula: C23H17BrFN3O2
• Molecular Weight: 466.31 g/mol
• Exact Mass: 465.05
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(Br)cc(-c4ccc(F)cc4)c3o2)cn1
• InChI: InChI=1S/C23H17BrFN3O2/c24-17-9-16-10-19(13-28-22(29)8-2-14-1-7-21(26)27-12-14)30-23(16)20(11-17)15-3-5-18(25)6-4-15/h1-12H,13H2,(H2,26,27)(H,28,29)
• InChIKey: LMHIMPOGZVCYRV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 81.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.31
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 175738109) is 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(Br)cc(-c4ccc(F)cc4)c3o2)cn1.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is LMHIMPOGZVCYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3O2/c24-17-9-16-10-19(13-28-22(29)8-2-14-1-7-21(26)27-12-14)30-23(16)20(11-17)15-3-5-18(25)6-4-15/h1-12H,13H2,(H2,26,27)(H,28,29).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 466.31 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 175738109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).