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

C21H14F4N2O7 — CID 169405849

IUPAC2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H14F4N2O7/c1-33-11-3-2-7(12-13(20(29)30)18(26)27-19(28)14(12)21(31)32)4-8(11)6-34-17-15(24)9(22)5-10(23)16(17)25/h2-5H,6H2,1H3,(H,29,30)(H,31,32)(H3,26,27,28)
InChIKeyXEHLWUXPONFAHP-UHFFFAOYSA-N
MW482.34 g/mol
LogP3.16
Rot. Bonds7

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

2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405849) has the molecular formula C21H14F4N2O7 and a molecular weight of 482.34 g/mol. Its IUPAC name is 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405849
Molecular FormulaC21H14F4N2O7
Molecular Weight482.34 g/mol
Exact Mass482.07
IUPAC Name2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H14F4N2O7/c1-33-11-3-2-7(12-13(20(29)30)18(26)27-19(28)14(12)21(31)32)4-8(11)6-34-17-15(24)9(22)5-10(23)16(17)25/h2-5H,6H2,1H3,(H,29,30)(H,31,32)(H3,26,27,28)
InChIKeyXEHLWUXPONFAHP-UHFFFAOYSA-N
XLogP3.16
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405826
2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405998
2-amino-4-[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407311
2-amino-4-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405701
2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407191
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741
2-amino-4-(3,5-difluoro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406273
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406002
2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406145
2-amino-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406396
2-amino-4-(2,4-difluoro-6-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406921

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405849) is 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is XEHLWUXPONFAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O7/c1-33-11-3-2-7(12-13(20(29)30)18(26)27-19(28)14(12)21(31)32)4-8(11)6-34-17-15(24)9(22)5-10(23)16(17)25/h2-5H,6H2,1H3,(H,29,30)(H,31,32)(H3,26,27,28).
What are the key properties of 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 482.34 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).