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

C23H21BrN4O3 — CID 19160853

IUPAC5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)c1
InChIInChI=1S/C23H21BrN4O3/c1-13-5-3-6-17(9-13)26-23(30)21-14(2)20-18(7-4-8-19(20)31-21)27-28-22(29)15-10-16(24)12-25-11-15/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,26,30)(H,28,29)/b27-18+
InChIKeyFNHSOVDCSMDATM-OVVQPSECSA-N
MW481.35 g/mol
LogP4.78
Rot. Bonds4

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

5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19160853) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
PubChem CID19160853
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)c1
InChIInChI=1S/C23H21BrN4O3/c1-13-5-3-6-17(9-13)26-23(30)21-14(2)20-18(7-4-8-19(20)31-21)27-28-22(29)15-10-16(24)12-25-11-15/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,26,30)(H,28,29)/b27-18+
InChIKeyFNHSOVDCSMDATM-OVVQPSECSA-N
XLogP4.78
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160840
5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160831
phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160896
5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160765
(4E)-3-methyl-N-(3-methylphenyl)-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161861
N-[(E)-[3-methyl-2-(phenylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158498
5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160845
N-[(E)-[3-methyl-2-[(4-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158507
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155477
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
N-[(E)-[3-methyl-2-[(3-nitrophenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158338
(4E)-3-methyl-N-(3-methylphenyl)-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160181

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19160853) is 5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)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-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is Cc1cccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)c1.
What is the InChIKey of 5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is FNHSOVDCSMDATM-OVVQPSECSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-13-5-3-6-17(9-13)26-23(30)21-14(2)20-18(7-4-8-19(20)31-21)27-28-22(29)15-10-16(24)12-25-11-15/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,26,30)(H,28,29)/b27-18+.
What are the key properties of 5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 481.35 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19160853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).