2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid

C20H17Cl2F2N3O3 — CID 177088641

IUPAC2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2cnc(C(C)(F)F)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2F2N3O3/c1-3-27-12(8-26-9-16(25-10-26)20(2,23)24)7-15(28)17(19(29)30)18(27)11-4-5-13(21)14(22)6-11/h4-7,9-10H,3,8H2,1-2H3,(H,29,30)
InChIKeyABVOZRGZQLEJJD-UHFFFAOYSA-N
MW456.28 g/mol
LogP4.90
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 177088641) has the molecular formula C20H17Cl2F2N3O3 and a molecular weight of 456.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
PubChem CID177088641
Molecular FormulaC20H17Cl2F2N3O3
Molecular Weight456.28 g/mol
Exact Mass455.06
IUPAC Name2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2cnc(C(C)(F)F)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2F2N3O3/c1-3-27-12(8-26-9-16(25-10-26)20(2,23)24)7-15(28)17(19(29)30)18(27)11-4-5-13(21)14(22)6-11/h4-7,9-10H,3,8H2,1-2H3,(H,29,30)
InChIKeyABVOZRGZQLEJJD-UHFFFAOYSA-N
XLogP4.90
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 177088641) is 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Cn2cnc(C(C)(F)F)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is ABVOZRGZQLEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F2N3O3/c1-3-27-12(8-26-9-16(25-10-26)20(2,23)24)7-15(28)17(19(29)30)18(27)11-4-5-13(21)14(22)6-11/h4-7,9-10H,3,8H2,1-2H3,(H,29,30).
What are the key properties of 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 456.28 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-[[4-(1,1-difluoroethyl)imidazol-1-yl]methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 177088641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).