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

C19H15F3N4S — CID 121405230

IUPAC7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline
SMILESCCSc1cc2cnccc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H15F3N4S/c1-3-27-16-7-12-9-23-5-4-11(12)6-13(16)18-25-14-8-17(19(20,21)22)24-10-15(14)26(18)2/h4-10H,3H2,1-2H3
InChIKeyWQKHWFDETUYMIP-UHFFFAOYSA-N
MW388.42 g/mol
LogP5.31
Rot. Bonds3

About 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline

7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline (PubChem CID 121405230) has the molecular formula C19H15F3N4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline.

Molecular Properties

Compound Name7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline
PubChem CID121405230
Molecular FormulaC19H15F3N4S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline
SMILESCCSc1cc2cnccc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H15F3N4S/c1-3-27-16-7-12-9-23-5-4-11(12)6-13(16)18-25-14-8-17(19(20,21)22)24-10-15(14)26(18)2/h4-10H,3H2,1-2H3
InChIKeyWQKHWFDETUYMIP-UHFFFAOYSA-N
XLogP5.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline?
The IUPAC name of 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline (CID 121405230) is 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline.
What is the SMILES notation for 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline?
The canonical SMILES for 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline is CCSc1cc2cnccc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline?
The InChIKey is WQKHWFDETUYMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4S/c1-3-27-16-7-12-9-23-5-4-11(12)6-13(16)18-25-14-8-17(19(20,21)22)24-10-15(14)26(18)2/h4-10H,3H2,1-2H3.
What are the key properties of 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline?
7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline has a molecular weight of 388.42 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline is sourced from PubChem (CID 121405230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).