5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C21H19F3N4OS — CID 122517107

IUPAC5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc2cnccc2cc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C21H19F3N4OS/c1-4-28-17(21(22,23)24)10-15-18(20(28)29)27(3)19(26-15)14-8-12-6-7-25-11-13(12)9-16(14)30-5-2/h6-11H,4-5H2,1-3H3
InChIKeySYMWLSNKJROGMY-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.10
Rot. Bonds4

About 5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 122517107) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID122517107
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc2cnccc2cc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C21H19F3N4OS/c1-4-28-17(21(22,23)24)10-15-18(20(28)29)27(3)19(26-15)14-8-12-6-7-25-11-13(12)9-16(14)30-5-2/h6-11H,4-5H2,1-3H3
InChIKeySYMWLSNKJROGMY-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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 122517107) is 5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc2cnccc2cc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C.
What is the InChIKey of 5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is SYMWLSNKJROGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-4-28-17(21(22,23)24)10-15-18(20(28)29)27(3)19(26-15)14-8-12-6-7-25-11-13(12)9-16(14)30-5-2/h6-11H,4-5H2,1-3H3.
What are the key properties of 5-ethyl-2-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
5-ethyl-2-(7-ethylsulfanylisoquinolin-6-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-(7-ethylsulfanylisoquinolin-6-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 122517107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).