[6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate

C17H12ClF3N4O4S — CID 122704130

IUPAC[6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCC1(c2ncc(Cl)n3ccnc23)CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C17H12ClF3N4O4S/c1-16(13-15-22-6-7-25(15)11(18)8-23-13)5-4-10-9(14(16)26)2-3-12(24-10)29-30(27,28)17(19,20)21/h2-3,6-8H,4-5H2,1H3
InChIKeyYKLKRIICOMZRMF-UHFFFAOYSA-N
MW460.82 g/mol
LogP3.09
Rot. Bonds3

About [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate

[6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 122704130) has the molecular formula C17H12ClF3N4O4S and a molecular weight of 460.82 g/mol. Its IUPAC name is [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate
PubChem CID122704130
Molecular FormulaC17H12ClF3N4O4S
Molecular Weight460.82 g/mol
Exact Mass460.02
IUPAC Name[6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCC1(c2ncc(Cl)n3ccnc23)CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C17H12ClF3N4O4S/c1-16(13-15-22-6-7-25(15)11(18)8-23-13)5-4-10-9(14(16)26)2-3-12(24-10)29-30(27,28)17(19,20)21/h2-3,6-8H,4-5H2,1H3
InChIKeyYKLKRIICOMZRMF-UHFFFAOYSA-N
XLogP3.09
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.82
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate (CID 122704130) is [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate is CC1(c2ncc(Cl)n3ccnc23)CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1=O.
What is the InChIKey of [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is YKLKRIICOMZRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O4S/c1-16(13-15-22-6-7-25(15)11(18)8-23-13)5-4-10-9(14(16)26)2-3-12(24-10)29-30(27,28)17(19,20)21/h2-3,6-8H,4-5H2,1H3.
What are the key properties of [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate?
[6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 460.82 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 122704130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).