3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline

C18H13F3N4O2S — CID 129100121

IUPAC3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1cn2cc(C(F)(F)F)ncc2n1
InChIInChI=1S/C18H13F3N4O2S/c1-2-28(26,27)14-7-11-5-3-4-6-12(11)24-17(14)13-9-25-10-15(18(19,20)21)22-8-16(25)23-13/h3-10H,2H2,1H3
InChIKeyMETQAFXTTLDMFJ-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.76
Rot. Bonds3

About 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline

3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline (PubChem CID 129100121) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
PubChem CID129100121
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Name3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1cn2cc(C(F)(F)F)ncc2n1
InChIInChI=1S/C18H13F3N4O2S/c1-2-28(26,27)14-7-11-5-3-4-6-12(11)24-17(14)13-9-25-10-15(18(19,20)21)22-8-16(25)23-13/h3-10H,2H2,1H3
InChIKeyMETQAFXTTLDMFJ-UHFFFAOYSA-N
XLogP3.76
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
The IUPAC name of 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline (CID 129100121) is 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline.
What is the SMILES notation for 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
The canonical SMILES for 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline is CCS(=O)(=O)c1cc2ccccc2nc1-c1cn2cc(C(F)(F)F)ncc2n1.
What is the InChIKey of 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
The InChIKey is METQAFXTTLDMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c1-2-28(26,27)14-7-11-5-3-4-6-12(11)24-17(14)13-9-25-10-15(18(19,20)21)22-8-16(25)23-13/h3-10H,2H2,1H3.
What are the key properties of 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline has a molecular weight of 406.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline is sourced from PubChem (CID 129100121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).