(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate

C10H4F3N3O3S — CID 86630421

IUPAC(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate
SMILESN#Cc1cc2c(OS(=O)(=O)C(F)(F)F)ccnc2cn1
InChIInChI=1S/C10H4F3N3O3S/c11-10(12,13)20(17,18)19-9-1-2-15-8-5-16-6(4-14)3-7(8)9/h1-3,5H
InChIKeyYTMSDQJMMTVHOC-UHFFFAOYSA-N
MW303.22 g/mol
LogP1.73
Rot. Bonds2

About (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate

(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate (PubChem CID 86630421) has the molecular formula C10H4F3N3O3S and a molecular weight of 303.22 g/mol. Its IUPAC name is (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate
PubChem CID86630421
Molecular FormulaC10H4F3N3O3S
Molecular Weight303.22 g/mol
Exact Mass302.99
IUPAC Name(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate
SMILESN#Cc1cc2c(OS(=O)(=O)C(F)(F)F)ccnc2cn1
InChIInChI=1S/C10H4F3N3O3S/c11-10(12,13)20(17,18)19-9-1-2-15-8-5-16-6(4-14)3-7(8)9/h1-3,5H
InChIKeyYTMSDQJMMTVHOC-UHFFFAOYSA-N
XLogP1.73
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 51.73
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 (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate (CID 86630421) is (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate is N#Cc1cc2c(OS(=O)(=O)C(F)(F)F)ccnc2cn1.
What is the InChIKey of (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is YTMSDQJMMTVHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O3S/c11-10(12,13)20(17,18)19-9-1-2-15-8-5-16-6(4-14)3-7(8)9/h1-3,5H.
What are the key properties of (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 303.22 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86630421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).