[2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate

C14H12F3N3O3S — CID 18182339

IUPAC[2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate
SMILESC=C(C)Cc1nccc(-c2cnccn2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H12F3N3O3S/c1-9(2)7-11-13(23-24(21,22)14(15,16)17)10(3-4-19-11)12-8-18-5-6-20-12/h3-6,8H,1,7H2,2H3
InChIKeyWXKJNEVNRMTLII-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.89
Rot. Bonds5

About [2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate

[2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 18182339) has the molecular formula C14H12F3N3O3S and a molecular weight of 359.33 g/mol. Its IUPAC name is [2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate
PubChem CID18182339
Molecular FormulaC14H12F3N3O3S
Molecular Weight359.33 g/mol
Exact Mass359.06
IUPAC Name[2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate
SMILESC=C(C)Cc1nccc(-c2cnccn2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H12F3N3O3S/c1-9(2)7-11-13(23-24(21,22)14(15,16)17)10(3-4-19-11)12-8-18-5-6-20-12/h3-6,8H,1,7H2,2H3
InChIKeyWXKJNEVNRMTLII-UHFFFAOYSA-N
XLogP2.89
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate (CID 18182339) is [2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate is C=C(C)Cc1nccc(-c2cnccn2)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is WXKJNEVNRMTLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S/c1-9(2)7-11-13(23-24(21,22)14(15,16)17)10(3-4-19-11)12-8-18-5-6-20-12/h3-6,8H,1,7H2,2H3.
What are the key properties of [2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate?
[2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 359.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enyl)-4-pyrazin-2-yl-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 18182339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).