(3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate

C17H12F3N3O3S — CID 18182284

IUPAC(3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nccc(-c2cnccn2)c1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)27(24,25)26-16-14(10-12-4-2-1-3-5-12)13(6-7-23-16)15-11-21-8-9-22-15/h1-9,11H,10H2
InChIKeyVZXVYDXRKHFCSH-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.36
Rot. Bonds5

About (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate

(3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate (PubChem CID 18182284) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate
PubChem CID18182284
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name(3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nccc(-c2cnccn2)c1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)27(24,25)26-16-14(10-12-4-2-1-3-5-12)13(6-7-23-16)15-11-21-8-9-22-15/h1-9,11H,10H2
InChIKeyVZXVYDXRKHFCSH-UHFFFAOYSA-N
XLogP3.36
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.36
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 (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate (CID 18182284) is (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate is O=S(=O)(Oc1nccc(-c2cnccn2)c1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate?
The InChIKey is VZXVYDXRKHFCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c18-17(19,20)27(24,25)26-16-14(10-12-4-2-1-3-5-12)13(6-7-23-16)15-11-21-8-9-22-15/h1-9,11H,10H2.
What are the key properties of (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate?
(3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate has a molecular weight of 395.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-pyrazin-2-yl-2-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 18182284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).