2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide

C19H22BrN3O — CID 109176083

IUPAC2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCCCC3)c2)c(Br)c1
InChIInChI=1S/C19H22BrN3O/c1-14-6-7-17(16(20)12-14)22-19(24)15-8-9-21-18(13-15)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,24)
InChIKeyVAURYOIOJMARMQ-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.79
Rot. Bonds3

About 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide

2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide (PubChem CID 109176083) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide
PubChem CID109176083
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCCCC3)c2)c(Br)c1
InChIInChI=1S/C19H22BrN3O/c1-14-6-7-17(16(20)12-14)22-19(24)15-8-9-21-18(13-15)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,24)
InChIKeyVAURYOIOJMARMQ-UHFFFAOYSA-N
XLogP4.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249495
N-(2-bromo-4-methylphenyl)-2-(cyclohexylamino)pyridine-4-carboxamide
CID 109166381
N-(2,5-dichlorophenyl)-2-piperidin-1-ylpyridine-4-carboxamide
CID 109166252
N-(2-bromophenyl)-2-(4-methylpiperidin-1-yl)pyridine-4-carboxamide
CID 109166535
N-[2-(ethylamino)-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 119047944
2-piperidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 109166232
3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-methylphenyl)-4-chlorobenzamide
CID 4800375
4-N-(2-bromo-4-methylphenyl)-2-N-tert-butylpyridine-2,4-dicarboxamide
CID 109089325
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
N-pyridin-2-yl-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 84574823
2-(azepan-1-yl)-N-(4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 109176065
N-(4-hydroxy-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 84573364

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide (CID 109176083) is 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCCCCC3)c2)c(Br)c1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide?
The InChIKey is VAURYOIOJMARMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-14-6-7-17(16(20)12-14)22-19(24)15-8-9-21-18(13-15)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,24).
What are the key properties of 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide?
2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide has a molecular weight of 388.31 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 109176083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).