5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C21H19F3N4O3S — CID 122537284

IUPAC5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCn1c(C(F)(F)F)cc2nc(-c3nc4ccccc4cc3S(=O)(=O)CC)n(C)c2c1=O
InChIInChI=1S/C21H19F3N4O3S/c1-4-28-16(21(22,23)24)11-14-18(20(28)29)27(3)19(26-14)17-15(32(30,31)5-2)10-12-8-6-7-9-13(12)25-17/h6-11H,4-5H2,1-3H3
InChIKeyBRFFUQFJRGSXJJ-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.78
Rot. Bonds4

About 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 122537284) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID122537284
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCn1c(C(F)(F)F)cc2nc(-c3nc4ccccc4cc3S(=O)(=O)CC)n(C)c2c1=O
InChIInChI=1S/C21H19F3N4O3S/c1-4-28-16(21(22,23)24)11-14-18(20(28)29)27(3)19(26-14)17-15(32(30,31)5-2)10-12-8-6-7-9-13(12)25-17/h6-11H,4-5H2,1-3H3
InChIKeyBRFFUQFJRGSXJJ-UHFFFAOYSA-N
XLogP3.78
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 122537284) is 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCn1c(C(F)(F)F)cc2nc(-c3nc4ccccc4cc3S(=O)(=O)CC)n(C)c2c1=O.
What is the InChIKey of 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is BRFFUQFJRGSXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-4-28-16(21(22,23)24)11-14-18(20(28)29)27(3)19(26-14)17-15(32(30,31)5-2)10-12-8-6-7-9-13(12)25-17/h6-11H,4-5H2,1-3H3.
What are the key properties of 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 464.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 122537284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).