6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid

C21H15Cl2N3O3 — CID 170604769

IUPAC6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2cc(C#N)ccn2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3O3/c1-2-26-15(9-14-7-12(11-24)5-6-25-14)10-18(27)19(21(28)29)20(26)13-3-4-16(22)17(23)8-13/h3-8,10H,2,9H2,1H3,(H,28,29)
InChIKeySEZMFDABRHBUTJ-UHFFFAOYSA-N
MW428.28 g/mol
LogP4.40
Rot. Bonds5

About 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid

6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 170604769) has the molecular formula C21H15Cl2N3O3 and a molecular weight of 428.28 g/mol. Its IUPAC name is 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
PubChem CID170604769
Molecular FormulaC21H15Cl2N3O3
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2cc(C#N)ccn2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3O3/c1-2-26-15(9-14-7-12(11-24)5-6-25-14)10-18(27)19(21(28)29)20(26)13-3-4-16(22)17(23)8-13/h3-8,10H,2,9H2,1H3,(H,28,29)
InChIKeySEZMFDABRHBUTJ-UHFFFAOYSA-N
XLogP4.40
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid
CID 170604779
2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604688
6-[(5-chloro-6-fluoro-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604828
6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604819
6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604875
2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid
CID 170604712
6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604777
2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604703
2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604790
2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604771
2-(3,4-dichlorophenyl)-6-ethoxy-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604862
2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932834

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 170604769) is 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2cc(C#N)ccn2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is SEZMFDABRHBUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3/c1-2-26-15(9-14-7-12(11-24)5-6-25-14)10-18(27)19(21(28)29)20(26)13-3-4-16(22)17(23)8-13/h3-8,10H,2,9H2,1H3,(H,28,29).
What are the key properties of 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 428.28 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).