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

C21H19F3N4OS — CID 122537281

IUPAC5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C21H19F3N4OS/c1-4-28-16(21(22,23)24)11-14-18(20(28)29)27(3)19(26-14)17-15(30-5-2)10-12-8-6-7-9-13(12)25-17/h6-11H,4-5H2,1-3H3
InChIKeyDATSJHFSDLDHMK-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.10
Rot. Bonds4

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

5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 122537281) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID122537281
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C21H19F3N4OS/c1-4-28-16(21(22,23)24)11-14-18(20(28)29)27(3)19(26-14)17-15(30-5-2)10-12-8-6-7-9-13(12)25-17/h6-11H,4-5H2,1-3H3
InChIKeyDATSJHFSDLDHMK-UHFFFAOYSA-N
XLogP5.10
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one with MolForge

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Related Compounds

N-methyl-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-phenylacetamide
CID 5008348
2-[[(4-phenylquinazolin-2-yl)methyl-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136116595
8-Acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 2917677
3,7-Dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione
CID 6485821
2-[3-Ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)pyridin-2-yl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900946
5-Ethyl-2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900958
2-[3-Ethylsulfonyl-5-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900959
5-Benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900962
5-Ethyl-2-(7-ethylsulfonylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 122517092
5-Ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 122517107
5-Ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 122537284
2-(3-Ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 122648580

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 122537281) is 5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C.
What is the InChIKey of 5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is DATSJHFSDLDHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-4-28-16(21(22,23)24)11-14-18(20(28)29)27(3)19(26-14)17-15(30-5-2)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-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 432.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 122537281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).