2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C28H22FN3O10 — CID 158576991

IUPAC2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCN(C)c1ccc(-c2[nH]c(=O)c(C(=O)O)cc2C(=O)O)cc1.O=C(O)c1cc(C(=O)O)c(=O)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C15H14N2O5.C13H8FNO5/c1-17(2)9-5-3-8(4-6-9)12-10(14(19)20)7-11(15(21)22)13(18)16-12;14-7-3-1-6(2-4-7)10-8(12(17)18)5-9(13(19)20)11(16)15-10/h3-7H,1-2H3,(H,16,18)(H,19,20)(H,21,22);1-5H,(H,15,16)(H,17,18)(H,19,20)
InChIKeyHSTZPDXATMBWSS-UHFFFAOYSA-N
MW579.49 g/mol
LogP3.08
Rot. Bonds7

About 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 158576991) has the molecular formula C28H22FN3O10 and a molecular weight of 579.49 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID158576991
Molecular FormulaC28H22FN3O10
Molecular Weight579.49 g/mol
Exact Mass579.13
IUPAC Name2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCN(C)c1ccc(-c2[nH]c(=O)c(C(=O)O)cc2C(=O)O)cc1.O=C(O)c1cc(C(=O)O)c(=O)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C15H14N2O5.C13H8FNO5/c1-17(2)9-5-3-8(4-6-9)12-10(14(19)20)7-11(15(21)22)13(18)16-12;14-7-3-1-6(2-4-7)10-8(12(17)18)5-9(13(19)20)11(16)15-10/h3-7H,1-2H3,(H,16,18)(H,19,20)(H,21,22);1-5H,(H,15,16)(H,17,18)(H,19,20)
InChIKeyHSTZPDXATMBWSS-UHFFFAOYSA-N
XLogP3.08
TPSA218.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.49
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 158576991) is 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CN(C)c1ccc(-c2[nH]c(=O)c(C(=O)O)cc2C(=O)O)cc1.O=C(O)c1cc(C(=O)O)c(=O)[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is HSTZPDXATMBWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5.C13H8FNO5/c1-17(2)9-5-3-8(4-6-9)12-10(14(19)20)7-11(15(21)22)13(18)16-12;14-7-3-1-6(2-4-7)10-8(12(17)18)5-9(13(19)20)11(16)15-10/h3-7H,1-2H3,(H,16,18)(H,19,20)(H,21,22);1-5H,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 579.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid;2-(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 158576991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).