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

C21H19F3N4S2 — CID 129100042

IUPAC3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
SMILESCCSc1ccc2nc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(SCC)cc2c1
InChIInChI=1S/C21H19F3N4S2/c1-4-29-13-6-7-14-12(8-13)9-17(30-5-2)19(26-14)20-27-15-10-18(21(22,23)24)25-11-16(15)28(20)3/h6-11H,4-5H2,1-3H3
InChIKeyNSJUDRDIKWIZOW-UHFFFAOYSA-N
MW448.54 g/mol
LogP6.43
Rot. Bonds5

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

3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline (PubChem CID 129100042) has the molecular formula C21H19F3N4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline.

Molecular Properties

Compound Name3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
PubChem CID129100042
Molecular FormulaC21H19F3N4S2
Molecular Weight448.54 g/mol
Exact Mass448.10
IUPAC Name3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
SMILESCCSc1ccc2nc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(SCC)cc2c1
InChIInChI=1S/C21H19F3N4S2/c1-4-29-13-6-7-14-12(8-13)9-17(30-5-2)19(26-14)20-27-15-10-18(21(22,23)24)25-11-16(15)28(20)3/h6-11H,4-5H2,1-3H3
InChIKeyNSJUDRDIKWIZOW-UHFFFAOYSA-N
XLogP6.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
The IUPAC name of 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline (CID 129100042) is 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline.
What is the SMILES notation for 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
The canonical SMILES for 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline is CCSc1ccc2nc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(SCC)cc2c1.
What is the InChIKey of 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
The InChIKey is NSJUDRDIKWIZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4S2/c1-4-29-13-6-7-14-12(8-13)9-17(30-5-2)19(26-14)20-27-15-10-18(21(22,23)24)25-11-16(15)28(20)3/h6-11H,4-5H2,1-3H3.
What are the key properties of 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline has a molecular weight of 448.54 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline is sourced from PubChem (CID 129100042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).