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

C14H8BrF3N2O6 — CID 169407473

IUPAC2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2c(Br)cccc2OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C14H8BrF3N2O6/c15-4-2-1-3-5(26-14(16,17)18)6(4)7-8(12(22)23)10(19)20-11(21)9(7)13(24)25/h1-3H,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyUDKSEQRVYYZKMK-UHFFFAOYSA-N
MW437.12 g/mol
LogP2.68
Rot. Bonds4

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

2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407473) has the molecular formula C14H8BrF3N2O6 and a molecular weight of 437.12 g/mol. Its IUPAC name is 2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407473
Molecular FormulaC14H8BrF3N2O6
Molecular Weight437.12 g/mol
Exact Mass435.95
IUPAC Name2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2c(Br)cccc2OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C14H8BrF3N2O6/c15-4-2-1-3-5(26-14(16,17)18)6(4)7-8(12(22)23)10(19)20-11(21)9(7)13(24)25/h1-3H,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyUDKSEQRVYYZKMK-UHFFFAOYSA-N
XLogP2.68
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[4-fluoro-2-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406922
2-amino-4-[2-chloro-6-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405253
2-amino-4-(2-bromo-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405049
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
2-amino-4-(4-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404956
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
2-amino-6-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169406334
2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406723
2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407841
2-amino-4-(2-fluoro-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405271
2-amino-4-[3-(4-fluorophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406259
2-amino-4-(3-ethoxy-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405078

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407473) is 2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2c(Br)cccc2OC(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is UDKSEQRVYYZKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O6/c15-4-2-1-3-5(26-14(16,17)18)6(4)7-8(12(22)23)10(19)20-11(21)9(7)13(24)25/h1-3H,(H,22,23)(H,24,25)(H3,19,20,21).
What are the key properties of 2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 437.12 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).