2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid

C20H15Cl2FN2O3 — CID 163388125

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cncc(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2FN2O3/c1-3-25-10(2)16(12-6-13(23)9-24-8-12)19(26)17(20(27)28)18(25)11-4-5-14(21)15(22)7-11/h4-9H,3H2,1-2H3,(H,27,28)
InChIKeyLQBZESROVRUCNX-UHFFFAOYSA-N
MW421.26 g/mol
LogP5.05
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163388125) has the molecular formula C20H15Cl2FN2O3 and a molecular weight of 421.26 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163388125
Molecular FormulaC20H15Cl2FN2O3
Molecular Weight421.26 g/mol
Exact Mass420.04
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cncc(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2FN2O3/c1-3-25-10(2)16(12-6-13(23)9-24-8-12)19(26)17(20(27)28)18(25)11-4-5-14(21)15(22)7-11/h4-9H,3H2,1-2H3,(H,27,28)
InChIKeyLQBZESROVRUCNX-UHFFFAOYSA-N
XLogP5.05
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid with MolForge

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Related Compounds

2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388102
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid
CID 163387995
2-(3,4-dichlorophenyl)-1-ethyl-5-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388056
2-(3,4-dichlorophenyl)-5-(2,4-difluoro-3-methylphenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387936
5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388155
5-(3-chloro-4-methoxyphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387931
2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388188
2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604771
2-(3,4-dichlorophenyl)-5-(3-ethoxy-5-methylphenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388146
5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387968
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid
CID 163388165
5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388062

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163388125) is 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2cncc(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is LQBZESROVRUCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O3/c1-3-25-10(2)16(12-6-13(23)9-24-8-12)19(26)17(20(27)28)18(25)11-4-5-14(21)15(22)7-11/h4-9H,3H2,1-2H3,(H,27,28).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 421.26 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163388125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).