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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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).