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

C14H8F4N2O5 — CID 169405231

IUPAC2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C(F)(F)F)c(F)c2)c1C(=O)O
InChIInChI=1S/C14H8F4N2O5/c15-6-3-4(1-2-5(6)14(16,17)18)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)
InChIKeyHJLOXFIGGOHBLL-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.18
Rot. Bonds3

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

2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405231) has the molecular formula C14H8F4N2O5 and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405231
Molecular FormulaC14H8F4N2O5
Molecular Weight360.22 g/mol
Exact Mass360.04
IUPAC Name2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C(F)(F)F)c(F)c2)c1C(=O)O
InChIInChI=1S/C14H8F4N2O5/c15-6-3-4(1-2-5(6)14(16,17)18)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)
InChIKeyHJLOXFIGGOHBLL-UHFFFAOYSA-N
XLogP2.18
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405339
2-amino-4-[4-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407793
2-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407946
2-amino-4-(4-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404956
2-amino-4-[3-(3-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405860
2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405328
2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405597
2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406601
2-amino-4-(3,5-difluoro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406273
2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407191
2-amino-4-(3-chloro-4-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405280
2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407841

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405231) is 2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C(F)(F)F)c(F)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is HJLOXFIGGOHBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2O5/c15-6-3-4(1-2-5(6)14(16,17)18)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-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 360.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).