[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate

C21H16F3N3O3S — CID 58941537

IUPAC[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1c2cc(-c3cc(OS(=O)(=O)C(F)(F)F)cnc3-c3ccccc3)ccc2nn1C
InChIInChI=1S/C21H16F3N3O3S/c1-13-17-10-15(8-9-19(17)26-27(13)2)18-11-16(30-31(28,29)21(22,23)24)12-25-20(18)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyXDFQZNHHXOZBCA-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.84
Rot. Bonds4

About [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate

[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 58941537) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate
PubChem CID58941537
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1c2cc(-c3cc(OS(=O)(=O)C(F)(F)F)cnc3-c3ccccc3)ccc2nn1C
InChIInChI=1S/C21H16F3N3O3S/c1-13-17-10-15(8-9-19(17)26-27(13)2)18-11-16(30-31(28,29)21(22,23)24)12-25-20(18)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyXDFQZNHHXOZBCA-UHFFFAOYSA-N
XLogP4.84
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.84
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 [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate (CID 58941537) is [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate is Cc1c2cc(-c3cc(OS(=O)(=O)C(F)(F)F)cnc3-c3ccccc3)ccc2nn1C.
What is the InChIKey of [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is XDFQZNHHXOZBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-13-17-10-15(8-9-19(17)26-27(13)2)18-11-16(30-31(28,29)21(22,23)24)12-25-20(18)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate?
[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 447.44 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58941537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).