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

C19H15F3N4S — CID 135262495

IUPAC5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ccc2cnccc12
InChIInChI=1S/C19H15F3N4S/c1-3-27-16-13-6-7-23-9-11(13)4-5-14(16)17-25-15-8-12(19(20,21)22)10-24-18(15)26(17)2/h4-10H,3H2,1-2H3
InChIKeyWSZGKARKURRLKF-UHFFFAOYSA-N
MW388.42 g/mol
LogP5.31
Rot. Bonds3

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

5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (PubChem CID 135262495) has the molecular formula C19H15F3N4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.

Molecular Properties

Compound Name5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
PubChem CID135262495
Molecular FormulaC19H15F3N4S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ccc2cnccc12
InChIInChI=1S/C19H15F3N4S/c1-3-27-16-13-6-7-23-9-11(13)4-5-14(16)17-25-15-8-12(19(20,21)22)10-24-18(15)26(17)2/h4-10H,3H2,1-2H3
InChIKeyWSZGKARKURRLKF-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 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The IUPAC name of 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (CID 135262495) is 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.
What is the SMILES notation for 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The canonical SMILES for 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is CCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ccc2cnccc12.
What is the InChIKey of 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The InChIKey is WSZGKARKURRLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4S/c1-3-27-16-13-6-7-23-9-11(13)4-5-14(16)17-25-15-8-12(19(20,21)22)10-24-18(15)26(17)2/h4-10H,3H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]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 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is sourced from PubChem (CID 135262495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).