2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C21H14BrF3N2O6 — CID 169406723

IUPAC2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(Br)ccc2OCc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C21H14BrF3N2O6/c22-11-4-5-13(33-8-9-2-1-3-10(6-9)21(23,24)25)12(7-11)14-15(19(29)30)17(26)27-18(28)16(14)20(31)32/h1-7H,8H2,(H,29,30)(H,31,32)(H3,26,27,28)
InChIKeyNCJXUZBYFAYZIC-UHFFFAOYSA-N
MW527.25 g/mol
LogP4.38
Rot. Bonds6

About 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406723) has the molecular formula C21H14BrF3N2O6 and a molecular weight of 527.25 g/mol. Its IUPAC name is 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406723
Molecular FormulaC21H14BrF3N2O6
Molecular Weight527.25 g/mol
Exact Mass526.00
IUPAC Name2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(Br)ccc2OCc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C21H14BrF3N2O6/c22-11-4-5-13(33-8-9-2-1-3-10(6-9)21(23,24)25)12(7-11)14-15(19(29)30)17(26)27-18(28)16(14)20(31)32/h1-7H,8H2,(H,29,30)(H,31,32)(H3,26,27,28)
InChIKeyNCJXUZBYFAYZIC-UHFFFAOYSA-N
XLogP4.38
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.25
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169406334
2-amino-4-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406354
2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405776
2-amino-4-[5-chloro-2-[(3-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406359
2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406089
2-amino-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406396
2-amino-6-oxo-4-[2-(3-phenylmethoxyphenyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169406099
2-amino-4-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405705
2-amino-4-(3,5-difluoro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406273
5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid
CID 13454965
[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
CID 168533054

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406723) is 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cc(Br)ccc2OCc2cccc(C(F)(F)F)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is NCJXUZBYFAYZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O6/c22-11-4-5-13(33-8-9-2-1-3-10(6-9)21(23,24)25)12(7-11)14-15(19(29)30)17(26)27-18(28)16(14)20(31)32/h1-7H,8H2,(H,29,30)(H,31,32)(H3,26,27,28).
What are the key properties of 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 527.25 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).