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

C20H14F2N2O6 — CID 169405639

IUPAC2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccccc2COc2ccc(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C20H14F2N2O6/c21-12-6-5-10(7-13(12)22)30-8-9-3-1-2-4-11(9)14-15(19(26)27)17(23)24-18(25)16(14)20(28)29/h1-7H,8H2,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyBLGNJASNYHGSDC-UHFFFAOYSA-N
MW416.34 g/mol
LogP2.88
Rot. Bonds6

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

2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405639) has the molecular formula C20H14F2N2O6 and a molecular weight of 416.34 g/mol. Its IUPAC name is 2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405639
Molecular FormulaC20H14F2N2O6
Molecular Weight416.34 g/mol
Exact Mass416.08
IUPAC Name2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccccc2COc2ccc(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C20H14F2N2O6/c21-12-6-5-10(7-13(12)22)30-8-9-3-1-2-4-11(9)14-15(19(26)27)17(23)24-18(25)16(14)20(28)29/h1-7H,8H2,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyBLGNJASNYHGSDC-UHFFFAOYSA-N
XLogP2.88
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404968
2-amino-4-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405701
2-amino-6-oxo-4-[2-(3-phenylmethoxyphenyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169406099
2-amino-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406404
2-amino-4-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405472
2-amino-4-(3,5-difluoro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406273
2-amino-4-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405705
2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406089
2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405826
2-amino-4-[2-(3,5-difluorophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407952
2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405574
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405639) is 2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccccc2COc2ccc(F)c(F)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is BLGNJASNYHGSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O6/c21-12-6-5-10(7-13(12)22)30-8-9-3-1-2-4-11(9)14-15(19(26)27)17(23)24-18(25)16(14)20(28)29/h1-7H,8H2,(H,26,27)(H,28,29)(H3,23,24,25).
What are the key properties of 2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 416.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).