2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C13H6ClF3N2O5 — CID 169407583

IUPAC2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2c(F)cc(Cl)c(F)c2F)c1C(=O)O
InChIInChI=1S/C13H6ClF3N2O5/c14-2-1-3(15)4(9(17)8(2)16)5-6(12(21)22)10(18)19-11(20)7(5)13(23)24/h1H,(H,21,22)(H,23,24)(H3,18,19,20)
InChIKeyBUMPCHUGAITMLH-UHFFFAOYSA-N
MW362.65 g/mol
LogP2.09
Rot. Bonds3

About 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407583) has the molecular formula C13H6ClF3N2O5 and a molecular weight of 362.65 g/mol. Its IUPAC name is 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407583
Molecular FormulaC13H6ClF3N2O5
Molecular Weight362.65 g/mol
Exact Mass361.99
IUPAC Name2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2c(F)cc(Cl)c(F)c2F)c1C(=O)O
InChIInChI=1S/C13H6ClF3N2O5/c14-2-1-3(15)4(9(17)8(2)16)5-6(12(21)22)10(18)19-11(20)7(5)13(23)24/h1H,(H,21,22)(H,23,24)(H3,18,19,20)
InChIKeyBUMPCHUGAITMLH-UHFFFAOYSA-N
XLogP2.09
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407946
2-amino-4-(2-chloro-4-fluoro-5-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407433
2-amino-4-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407431
2-amino-4-(3-chloro-4-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405280
2-amino-4-(2,4-difluoro-6-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406921
2-amino-4-(3-chloro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407864
2-amino-4-[3-chloro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405339
2-amino-4-(2,4-difluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405053
2-amino-4-(2-chloro-6-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405368
2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405328
2-amino-4-(2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404968
2-amino-4-(2,4-dichloro-5-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406073

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407583) is 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2c(F)cc(Cl)c(F)c2F)c1C(=O)O.
What is the InChIKey of 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is BUMPCHUGAITMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2O5/c14-2-1-3(15)4(9(17)8(2)16)5-6(12(21)22)10(18)19-11(20)7(5)13(23)24/h1H,(H,21,22)(H,23,24)(H3,18,19,20).
What are the key properties of 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 362.65 g/mol, XLogP of 2.09, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).