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

C20H15Cl2FN2O3 — CID 170604771

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2cncc(F)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2FN2O3/c1-2-25-14(6-11-5-13(23)10-24-9-11)8-17(26)18(20(27)28)19(25)12-3-4-15(21)16(22)7-12/h3-5,7-10H,2,6H2,1H3,(H,27,28)
InChIKeyZMPHTVUMNLKINL-UHFFFAOYSA-N
MW421.26 g/mol
LogP4.67
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 170604771) has the molecular formula C20H15Cl2FN2O3 and a molecular weight of 421.26 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid
PubChem CID170604771
Molecular FormulaC20H15Cl2FN2O3
Molecular Weight421.26 g/mol
Exact Mass420.04
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2cncc(F)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2FN2O3/c1-2-25-14(6-11-5-13(23)10-24-9-11)8-17(26)18(20(27)28)19(25)12-3-4-15(21)16(22)7-12/h3-5,7-10H,2,6H2,1H3,(H,27,28)
InChIKeyZMPHTVUMNLKINL-UHFFFAOYSA-N
XLogP4.67
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid (CID 170604771) is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2cncc(F)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is ZMPHTVUMNLKINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O3/c1-2-25-14(6-11-5-13(23)10-24-9-11)8-17(26)18(20(27)28)19(25)12-3-4-15(21)16(22)7-12/h3-5,7-10H,2,6H2,1H3,(H,27,28).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 421.26 g/mol, XLogP of 4.67, 5 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-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).