2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide

C16H16BrFN2O4 — CID 58368273

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1c(Cc2ccc(Br)cc2F)c(C(=O)NOCCO)ccc1=O
InChIInChI=1S/C16H16BrFN2O4/c1-20-14(8-10-2-3-11(17)9-13(10)18)12(4-5-15(20)22)16(23)19-24-7-6-21/h2-5,9,21H,6-8H2,1H3,(H,19,23)
InChIKeyZUUDWOUOUYFAJA-UHFFFAOYSA-N
MW399.22 g/mol
LogP1.53
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide

2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 58368273) has the molecular formula C16H16BrFN2O4 and a molecular weight of 399.22 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID58368273
Molecular FormulaC16H16BrFN2O4
Molecular Weight399.22 g/mol
Exact Mass398.03
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1c(Cc2ccc(Br)cc2F)c(C(=O)NOCCO)ccc1=O
InChIInChI=1S/C16H16BrFN2O4/c1-20-14(8-10-2-3-11(17)9-13(10)18)12(4-5-15(20)22)16(23)19-24-7-6-21/h2-5,9,21H,6-8H2,1H3,(H,19,23)
InChIKeyZUUDWOUOUYFAJA-UHFFFAOYSA-N
XLogP1.53
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 148792265
4-bromo-N-(2-hydroxyethoxy)-2-methylbenzamide
CID 165437737
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
CID 89010523
CID 89010523
6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide
CID 88942623
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704
2-(4-bromo-2-fluoroanilino)-5-ethyl-N-(2-hydroxyethoxy)-1-methyl-6-oxo-2,3-dihydropyridine-3-carboxamide
CID 152808195
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987
4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 58259958
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide
CID 88995192
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide (CID 58368273) is 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide is Cn1c(Cc2ccc(Br)cc2F)c(C(=O)NOCCO)ccc1=O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is ZUUDWOUOUYFAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O4/c1-20-14(8-10-2-3-11(17)9-13(10)18)12(4-5-15(20)22)16(23)19-24-7-6-21/h2-5,9,21H,6-8H2,1H3,(H,19,23).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide?
2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 399.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 58368273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).