4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine

C27H40BrF2N3O4 — CID 161073694

IUPAC4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine
SMILESCCCCCCCCCCNOC(C)(C)C.Cn1cc(C(=O)O)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C14H31NO.C13H9BrF2N2O3/c1-5-6-7-8-9-10-11-12-13-15-16-14(2,3)4;1-18-5-7(13(20)21)11(10(16)12(18)19)17-9-3-2-6(14)4-8(9)15/h15H,5-13H2,1-4H3;2-5,17H,1H3,(H,20,21)
InChIKeyUEZGGCVOLSRTKY-UHFFFAOYSA-N
MW588.53 g/mol
LogP7.31
Rot. Bonds13

About 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine

4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine (PubChem CID 161073694) has the molecular formula C27H40BrF2N3O4 and a molecular weight of 588.53 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine
PubChem CID161073694
Molecular FormulaC27H40BrF2N3O4
Molecular Weight588.53 g/mol
Exact Mass587.22
IUPAC Name4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine
SMILESCCCCCCCCCCNOC(C)(C)C.Cn1cc(C(=O)O)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C14H31NO.C13H9BrF2N2O3/c1-5-6-7-8-9-10-11-12-13-15-16-14(2,3)4;1-18-5-7(13(20)21)11(10(16)12(18)19)17-9-3-2-6(14)4-8(9)15/h15H,5-13H2,1-4H3;2-5,17H,1H3,(H,20,21)
InChIKeyUEZGGCVOLSRTKY-UHFFFAOYSA-N
XLogP7.31
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-(4-bromo-2-fluoroanilino)-3-fluoro-1,5-dimethylpyridin-2-one
CID 90144048
4-(4-bromo-2-fluoroanilino)-N-ethoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11395411
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
[4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium
CID 163661650
4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 159419068
cyclopropyl 4-(4-chloro-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate
CID 174522613
4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethoxy)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11690375
4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 58259958
4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 90767040
4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
CID 21114208

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine (CID 161073694) is 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine is CCCCCCCCCCNOC(C)(C)C.Cn1cc(C(=O)O)c(Nc2ccc(Br)cc2F)c(F)c1=O.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine?
The InChIKey is UEZGGCVOLSRTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO.C13H9BrF2N2O3/c1-5-6-7-8-9-10-11-12-13-15-16-14(2,3)4;1-18-5-7(13(20)21)11(10(16)12(18)19)17-9-3-2-6(14)4-8(9)15/h15H,5-13H2,1-4H3;2-5,17H,1H3,(H,20,21).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine?
4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine has a molecular weight of 588.53 g/mol, XLogP of 7.31, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine is sourced from PubChem (CID 161073694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).