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

C19H14ClF3N4S — CID 129100052

IUPAC6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
SMILESCCSc1cc2cc(Cl)ccc2nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H14ClF3N4S/c1-3-28-15-7-10-6-11(20)4-5-12(10)25-17(15)18-26-13-8-16(19(21,22)23)24-9-14(13)27(18)2/h4-9H,3H2,1-2H3
InChIKeyMHNNVBAHMPXUKT-UHFFFAOYSA-N
MW422.86 g/mol
LogP5.97
Rot. Bonds3

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

6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline (PubChem CID 129100052) has the molecular formula C19H14ClF3N4S and a molecular weight of 422.86 g/mol. Its IUPAC name is 6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline.

Molecular Properties

Compound Name6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
PubChem CID129100052
Molecular FormulaC19H14ClF3N4S
Molecular Weight422.86 g/mol
Exact Mass422.06
IUPAC Name6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
SMILESCCSc1cc2cc(Cl)ccc2nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H14ClF3N4S/c1-3-28-15-7-10-6-11(20)4-5-12(10)25-17(15)18-26-13-8-16(19(21,22)23)24-9-14(13)27(18)2/h4-9H,3H2,1-2H3
InChIKeyMHNNVBAHMPXUKT-UHFFFAOYSA-N
XLogP5.97
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.86
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
The IUPAC name of 6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline (CID 129100052) is 6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline.
What is the SMILES notation for 6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
The canonical SMILES for 6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline is CCSc1cc2cc(Cl)ccc2nc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
The InChIKey is MHNNVBAHMPXUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4S/c1-3-28-15-7-10-6-11(20)4-5-12(10)25-17(15)18-26-13-8-16(19(21,22)23)24-9-14(13)27(18)2/h4-9H,3H2,1-2H3.
What are the key properties of 6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline?
6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline has a molecular weight of 422.86 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline is sourced from PubChem (CID 129100052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).