3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline

C20H15F5N4S — CID 129099698

IUPAC3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
SMILESCCSc1cc2ccccc2nc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2n1C
InChIInChI=1S/C20H15F5N4S/c1-3-30-15-8-11-6-4-5-7-12(11)27-17(15)18-28-13-9-16(19(21,22)20(23,24)25)26-10-14(13)29(18)2/h4-10H,3H2,1-2H3
InChIKeyGIWYFJORPDJIHO-UHFFFAOYSA-N
MW438.43 g/mol
LogP5.95
Rot. Bonds4

About 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline

3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline (PubChem CID 129099698) has the molecular formula C20H15F5N4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline.

Molecular Properties

Compound Name3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
PubChem CID129099698
Molecular FormulaC20H15F5N4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
SMILESCCSc1cc2ccccc2nc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2n1C
InChIInChI=1S/C20H15F5N4S/c1-3-30-15-8-11-6-4-5-7-12(11)27-17(15)18-28-13-9-16(19(21,22)20(23,24)25)26-10-14(13)29(18)2/h4-10H,3H2,1-2H3
InChIKeyGIWYFJORPDJIHO-UHFFFAOYSA-N
XLogP5.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
The IUPAC name of 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline (CID 129099698) is 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline.
What is the SMILES notation for 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
The canonical SMILES for 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline is CCSc1cc2ccccc2nc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2n1C.
What is the InChIKey of 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
The InChIKey is GIWYFJORPDJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4S/c1-3-30-15-8-11-6-4-5-7-12(11)27-17(15)18-28-13-9-16(19(21,22)20(23,24)25)26-10-14(13)29(18)2/h4-10H,3H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline has a molecular weight of 438.43 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline is sourced from PubChem (CID 129099698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).