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

C16H13F3N2O7 — CID 169407191

IUPAC2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCC(F)(F)F
InChIInChI=1S/C16H13F3N2O7/c1-27-8-4-6(2-3-7(8)28-5-16(17,18)19)9-10(14(23)24)12(20)21-13(22)11(9)15(25)26/h2-4H,5H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyJPBKRGCENKITNN-UHFFFAOYSA-N
MW402.28 g/mol
LogP1.97
Rot. Bonds6

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

2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407191) has the molecular formula C16H13F3N2O7 and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407191
Molecular FormulaC16H13F3N2O7
Molecular Weight402.28 g/mol
Exact Mass402.07
IUPAC Name2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCC(F)(F)F
InChIInChI=1S/C16H13F3N2O7/c1-27-8-4-6(2-3-7(8)28-5-16(17,18)19)9-10(14(23)24)12(20)21-13(22)11(9)15(25)26/h2-4H,5H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyJPBKRGCENKITNN-UHFFFAOYSA-N
XLogP1.97
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741
2-amino-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406396
2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406136
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406165
2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406033
2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405849
2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407313
2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406640
2-amino-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406832

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407191) is 2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCC(F)(F)F.
What is the InChIKey of 2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is JPBKRGCENKITNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O7/c1-27-8-4-6(2-3-7(8)28-5-16(17,18)19)9-10(14(23)24)12(20)21-13(22)11(9)15(25)26/h2-4H,5H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22).
What are the key properties of 2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 402.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).