6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide

C25H24BrN5O3 — CID 134557642

IUPAC6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(Br)n3)cc2)c1
InChIInChI=1S/C25H24BrN5O3/c1-31(2)15-5-10-23(32)27-20-7-3-6-17(16-20)24(33)28-18-11-13-19(14-12-18)29-25(34)21-8-4-9-22(26)30-21/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)/b10-5+
InChIKeyLDWURLITMPTGAD-BJMVGYQFSA-N
MW522.40 g/mol
LogP4.41
Rot. Bonds8

About 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide

6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide (PubChem CID 134557642) has the molecular formula C25H24BrN5O3 and a molecular weight of 522.40 g/mol. Its IUPAC name is 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
PubChem CID134557642
Molecular FormulaC25H24BrN5O3
Molecular Weight522.40 g/mol
Exact Mass521.11
IUPAC Name6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(Br)n3)cc2)c1
InChIInChI=1S/C25H24BrN5O3/c1-31(2)15-5-10-23(32)27-20-7-3-6-17(16-20)24(33)28-18-11-13-19(14-12-18)29-25(34)21-8-4-9-22(26)30-21/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)/b10-5+
InChIKeyLDWURLITMPTGAD-BJMVGYQFSA-N
XLogP4.41
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide
CID 152631606
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
6-bromo-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 113343282
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-2-methylphenyl]-1H-pyrazole-3-carboxamide
CID 151563525
N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123303314
6-bromo-N-(3,4-dimethylphenyl)pyridine-2-carboxamide
CID 103874038
6-bromo-N-[3-chloro-4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 103875218
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 155535959
6-bromo-N-[4-(ethylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 103875193
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 157246719

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide (CID 134557642) is 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide is CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(Br)n3)cc2)c1.
What is the InChIKey of 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide?
The InChIKey is LDWURLITMPTGAD-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H24BrN5O3/c1-31(2)15-5-10-23(32)27-20-7-3-6-17(16-20)24(33)28-18-11-13-19(14-12-18)29-25(34)21-8-4-9-22(26)30-21/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)/b10-5+.
What are the key properties of 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide?
6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide has a molecular weight of 522.40 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 134557642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).