(2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate

C21H14F3N3O3S — CID 18182298

IUPAC(2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc(-c3cnccn3)cc2nc1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)31(28,29)30-20-12-16-7-6-15(19-13-25-8-9-26-19)11-17(16)27-18(20)10-14-4-2-1-3-5-14/h1-9,11-13H,10H2
InChIKeyQGFLUOXXOHZZTK-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.51
Rot. Bonds5

About (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate

(2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate (PubChem CID 18182298) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate
PubChem CID18182298
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name(2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc(-c3cnccn3)cc2nc1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)31(28,29)30-20-12-16-7-6-15(19-13-25-8-9-26-19)11-17(16)27-18(20)10-14-4-2-1-3-5-14/h1-9,11-13H,10H2
InChIKeyQGFLUOXXOHZZTK-UHFFFAOYSA-N
XLogP4.51
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate (CID 18182298) is (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccc(-c3cnccn3)cc2nc1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate?
The InChIKey is QGFLUOXXOHZZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c22-21(23,24)31(28,29)30-20-12-16-7-6-15(19-13-25-8-9-26-19)11-17(16)27-18(20)10-14-4-2-1-3-5-14/h1-9,11-13H,10H2.
What are the key properties of (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate?
(2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate has a molecular weight of 445.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 18182298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).