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

C18H12ClF3N4O2S — CID 129100111

IUPAC6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
SMILESCCS(=O)(=O)c1cc2cc(Cl)ccc2nc1-c1cn2cc(C(F)(F)F)ncc2n1
InChIInChI=1S/C18H12ClF3N4O2S/c1-2-29(27,28)14-6-10-5-11(19)3-4-12(10)25-17(14)13-8-26-9-15(18(20,21)22)23-7-16(26)24-13/h3-9H,2H2,1H3
InChIKeyUTSQTALBGMUHGM-UHFFFAOYSA-N
MW440.83 g/mol
LogP4.41
Rot. Bonds3

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

6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline (PubChem CID 129100111) has the molecular formula C18H12ClF3N4O2S and a molecular weight of 440.83 g/mol. Its IUPAC name is 6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline.

Molecular Properties

Compound Name6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
PubChem CID129100111
Molecular FormulaC18H12ClF3N4O2S
Molecular Weight440.83 g/mol
Exact Mass440.03
IUPAC Name6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
SMILESCCS(=O)(=O)c1cc2cc(Cl)ccc2nc1-c1cn2cc(C(F)(F)F)ncc2n1
InChIInChI=1S/C18H12ClF3N4O2S/c1-2-29(27,28)14-6-10-5-11(19)3-4-12(10)25-17(14)13-8-26-9-15(18(20,21)22)23-7-16(26)24-13/h3-9H,2H2,1H3
InChIKeyUTSQTALBGMUHGM-UHFFFAOYSA-N
XLogP4.41
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
The IUPAC name of 6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline (CID 129100111) is 6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline.
What is the SMILES notation for 6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
The canonical SMILES for 6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline is CCS(=O)(=O)c1cc2cc(Cl)ccc2nc1-c1cn2cc(C(F)(F)F)ncc2n1.
What is the InChIKey of 6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
The InChIKey is UTSQTALBGMUHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2S/c1-2-29(27,28)14-6-10-5-11(19)3-4-12(10)25-17(14)13-8-26-9-15(18(20,21)22)23-7-16(26)24-13/h3-9H,2H2,1H3.
What are the key properties of 6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline?
6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline has a molecular weight of 440.83 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline is sourced from PubChem (CID 129100111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).