4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide

C22H19BrClFN2O — CID 146457797

IUPAC4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
SMILESCc1cc(CNC(=O)c2cc(CBr)cc(-c3ccc(F)cc3C)n2)ccc1Cl
InChIInChI=1S/C22H19BrClFN2O/c1-13-8-17(25)4-5-18(13)20-9-16(11-23)10-21(27-20)22(28)26-12-15-3-6-19(24)14(2)7-15/h3-10H,11-12H2,1-2H3,(H,26,28)
InChIKeyYAOUSPXATWOROY-UHFFFAOYSA-N
MW461.76 g/mol
LogP5.98
Rot. Bonds5

About 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide

4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide (PubChem CID 146457797) has the molecular formula C22H19BrClFN2O and a molecular weight of 461.76 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
PubChem CID146457797
Molecular FormulaC22H19BrClFN2O
Molecular Weight461.76 g/mol
Exact Mass460.04
IUPAC Name4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
SMILESCc1cc(CNC(=O)c2cc(CBr)cc(-c3ccc(F)cc3C)n2)ccc1Cl
InChIInChI=1S/C22H19BrClFN2O/c1-13-8-17(25)4-5-18(13)20-9-16(11-23)10-21(27-20)22(28)26-12-15-3-6-19(24)14(2)7-15/h3-10H,11-12H2,1-2H3,(H,26,28)
InChIKeyYAOUSPXATWOROY-UHFFFAOYSA-N
XLogP5.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.76
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 146456811
4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 146456188
tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453641
N-[(3,4-dichlorophenyl)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
CID 146370810
3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide
CID 146456239
N-[[4-(bromomethyl)phenyl]methyl]-5-fluoropyridine-2-carboxamide
CID 107233891
[2-[(3,4-dichlorophenyl)methylcarbamoyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)-4-pyridinyl]methylcarbamic acid
CID 146371118
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea
CID 131998616
N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide
CID 114312951
1-[4-(4-fluoro-2-methylphenyl)-3-methylphenyl]-N-methylmethanamine
CID 66481802
N-[(3-chlorophenyl)methyl]-4-fluoro-2-methylbenzamide
CID 113268545
N-[(4-chloro-3-methylphenyl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 167941876

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide (CID 146457797) is 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide is Cc1cc(CNC(=O)c2cc(CBr)cc(-c3ccc(F)cc3C)n2)ccc1Cl.
What is the InChIKey of 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
The InChIKey is YAOUSPXATWOROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClFN2O/c1-13-8-17(25)4-5-18(13)20-9-16(11-23)10-21(27-20)22(28)26-12-15-3-6-19(24)14(2)7-15/h3-10H,11-12H2,1-2H3,(H,26,28).
What are the key properties of 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide has a molecular weight of 461.76 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 146457797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).