(4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate

C8H6F3N3O4S — CID 89105593

IUPAC(4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate
SMILESCOc1nc(OS(=O)(=O)C(F)(F)F)cc(N)c1C#N
InChIInChI=1S/C8H6F3N3O4S/c1-17-7-4(3-12)5(13)2-6(14-7)18-19(15,16)8(9,10)11/h2H,1H3,(H2,13,14)
InChIKeyALLVAXCKRFZBGG-UHFFFAOYSA-N
MW297.21 g/mol
LogP0.77
Rot. Bonds3

About (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate

(4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate (PubChem CID 89105593) has the molecular formula C8H6F3N3O4S and a molecular weight of 297.21 g/mol. Its IUPAC name is (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate
PubChem CID89105593
Molecular FormulaC8H6F3N3O4S
Molecular Weight297.21 g/mol
Exact Mass297.00
IUPAC Name(4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate
SMILESCOc1nc(OS(=O)(=O)C(F)(F)F)cc(N)c1C#N
InChIInChI=1S/C8H6F3N3O4S/c1-17-7-4(3-12)5(13)2-6(14-7)18-19(15,16)8(9,10)11/h2H,1H3,(H2,13,14)
InChIKeyALLVAXCKRFZBGG-UHFFFAOYSA-N
XLogP0.77
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate (CID 89105593) is (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate is COc1nc(OS(=O)(=O)C(F)(F)F)cc(N)c1C#N.
What is the InChIKey of (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate?
The InChIKey is ALLVAXCKRFZBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O4S/c1-17-7-4(3-12)5(13)2-6(14-7)18-19(15,16)8(9,10)11/h2H,1H3,(H2,13,14).
What are the key properties of (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate?
(4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate has a molecular weight of 297.21 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 89105593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).