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

C17H15F3N2O7 — CID 169405998

IUPAC2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1COCC(F)(F)F
InChIInChI=1S/C17H15F3N2O7/c1-28-9-3-2-7(4-8(9)5-29-6-17(18,19)20)10-11(15(24)25)13(21)22-14(23)12(10)16(26)27/h2-4H,5-6H2,1H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyIVOHPHJXRKZXNP-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.11
Rot. Bonds7

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

2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405998) has the molecular formula C17H15F3N2O7 and a molecular weight of 416.31 g/mol. Its IUPAC name is 2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405998
Molecular FormulaC17H15F3N2O7
Molecular Weight416.31 g/mol
Exact Mass416.08
IUPAC Name2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1COCC(F)(F)F
InChIInChI=1S/C17H15F3N2O7/c1-28-9-3-2-7(4-8(9)5-29-6-17(18,19)20)10-11(15(24)25)13(21)22-14(23)12(10)16(26)27/h2-4H,5-6H2,1H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyIVOHPHJXRKZXNP-UHFFFAOYSA-N
XLogP2.11
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405998) is 2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1COCC(F)(F)F.
What is the InChIKey of 2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is IVOHPHJXRKZXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O7/c1-28-9-3-2-7(4-8(9)5-29-6-17(18,19)20)10-11(15(24)25)13(21)22-14(23)12(10)16(26)27/h2-4H,5-6H2,1H3,(H,24,25)(H,26,27)(H3,21,22,23).
What are the key properties of 2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 416.31 g/mol, XLogP of 2.11, 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-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).