N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide

C16H14BrN3O — CID 124596753

IUPACN-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H](C#N)c2cccc(Br)c2)c(C)n1
InChIInChI=1S/C16H14BrN3O/c1-10-6-7-14(11(2)19-10)16(21)20-15(9-18)12-4-3-5-13(17)8-12/h3-8,15H,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyALIXNYPMBYHINL-OAHLLOKOSA-N
MW344.21 g/mol
LogP3.46
Rot. Bonds3

About N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide

N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide (PubChem CID 124596753) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide
PubChem CID124596753
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC NameN-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H](C#N)c2cccc(Br)c2)c(C)n1
InChIInChI=1S/C16H14BrN3O/c1-10-6-7-14(11(2)19-10)16(21)20-15(9-18)12-4-3-5-13(17)8-12/h3-8,15H,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyALIXNYPMBYHINL-OAHLLOKOSA-N
XLogP3.46
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanoethyl)-2,6-dimethylpyridine-3-carboxamide
CID 55209186
N-(3-bromophenyl)-2,6-dimethylpyridine-3-carboxamide
CID 47299315
N-[(3-bromophenyl)-cyanomethyl]butanamide
CID 82124253
(2R)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-phenylacetic acid
CID 62828688
2-(3-bromophenyl)-2-(methylamino)acetonitrile
CID 43114986
N-[cyano(phenyl)methyl]-2-methylbenzamide
CID 60659356
N-[cyano(phenyl)methyl]-2,3-dimethylbenzamide
CID 60659253
N-(5-bromo-2-methylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 47308279
N-(3-cyanophenyl)-2,6-dimethylpyridine-3-carboxamide
CID 47300067
3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide
CID 67816280
6-(3-bromophenyl)-N-(1-hydroxypropan-2-yl)-2-methylpyridine-3-carboxamide
CID 110887368
N-[(4-methoxyphenyl)-phenylmethyl]-2,6-dimethylpyridine-3-carboxamide
CID 55875751

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide (CID 124596753) is N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide is Cc1ccc(C(=O)N[C@H](C#N)c2cccc(Br)c2)c(C)n1.
What is the InChIKey of N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide?
The InChIKey is ALIXNYPMBYHINL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-10-6-7-14(11(2)19-10)16(21)20-15(9-18)12-4-3-5-13(17)8-12/h3-8,15H,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide?
N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide has a molecular weight of 344.21 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 124596753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).