5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

C28H23BrN6O3 — CID 19160840

About 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19160840) has the molecular formula C28H23BrN6O3 and a molecular weight of 571.44 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• PubChem CID: 19160840
• Molecular Formula: C28H23BrN6O3
• Molecular Weight: 571.44 g/mol
• Exact Mass: 570.10
• IUPAC Name: 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2
• InChI: InChI=1S/C28H23BrN6O3/c1-17-25-23(34-35-27(36)18-14-19(29)16-30-15-18)8-5-9-24(25)38-26(17)28(37)31-20-10-12-22(13-11-20)33-32-21-6-3-2-4-7-21/h2-4,6-7,10-16H,5,8-9H2,1H3,(H,31,37)(H,35,36)/b33-32+,34-23+
• InChIKey: QEXMQZBYCGBCAP-MUQSKDQNSA-N
• XLogP: 6.88
• TPSA: 121.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19160840) is 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is Cc1c(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2.

What is the InChIKey of 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The InChIKey is QEXMQZBYCGBCAP-MUQSKDQNSA-N. The full InChI is InChI=1S/C28H23BrN6O3/c1-17-25-23(34-35-27(36)18-14-19(29)16-30-15-18)8-5-9-24(25)38-26(17)28(37)31-20-10-12-22(13-11-20)33-32-21-6-3-2-4-7-21/h2-4,6-7,10-16H,5,8-9H2,1H3,(H,31,37)(H,35,36)/b33-32+,34-23+.

What are the key properties of 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 571.44 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19160840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).