N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

C27H33ClN6O2 — CID 72703988

IUPACN-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)/C=C/CN(C)C)C2)cc(C)n1
InChIInChI=1S/C27H33ClN6O2/c1-18-15-20(16-19(2)29-18)26(36)31-27-30-23-11-7-10-22(28)25(23)34(27)21-9-5-6-14-33(17-21)24(35)12-8-13-32(3)4/h7-8,10-12,15-16,21H,5-6,9,13-14,17H2,1-4H3,(H,30,31,36)/b12-8+
InChIKeyUQLIJVPLMFPORY-XYOKQWHBSA-N
MW509.05 g/mol
LogP4.63
Rot. Bonds6

About N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (PubChem CID 72703988) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
PubChem CID72703988
Molecular FormulaC27H33ClN6O2
Molecular Weight509.05 g/mol
Exact Mass508.24
IUPAC NameN-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)/C=C/CN(C)C)C2)cc(C)n1
InChIInChI=1S/C27H33ClN6O2/c1-18-15-20(16-19(2)29-18)26(36)31-27-30-23-11-7-10-22(28)25(23)34(27)21-9-5-6-14-33(17-21)24(35)12-8-13-32(3)4/h7-8,10-12,15-16,21H,5-6,9,13-14,17H2,1-4H3,(H,30,31,36)/b12-8+
InChIKeyUQLIJVPLMFPORY-XYOKQWHBSA-N
XLogP4.63
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-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

N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide
CID 123403076
N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 123726005
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide
CID 118224061
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475
5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide
CID 154175150
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide
CID 118224030
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide
CID 118223624
N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide
CID 169308279
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide
CID 118223861
tert-butyl N-[(E)-4-[(3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepan-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
CID 118223855
N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 118228938
N-[7-chloro-1-[1-[4-(cyclopropylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 123786991

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (CID 72703988) is N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)/C=C/CN(C)C)C2)cc(C)n1.
What is the InChIKey of N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
The InChIKey is UQLIJVPLMFPORY-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-18-15-20(16-19(2)29-18)26(36)31-27-30-23-11-7-10-22(28)25(23)34(27)21-9-5-6-14-33(17-21)24(35)12-8-13-32(3)4/h7-8,10-12,15-16,21H,5-6,9,13-14,17H2,1-4H3,(H,30,31,36)/b12-8+.
What are the key properties of N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 72703988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).