[8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate

C16H8F3N3O3S — CID 10571743

IUPAC[8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
SMILESN#Cc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIInChI=1S/C16H8F3N3O3S/c17-16(18,19)26(23,24)25-13-8-12-5-2-6-21-14(12)15(22-13)11-4-1-3-10(7-11)9-20/h1-8H
InChIKeyCWZPJPLVHJFENV-UHFFFAOYSA-N
MW379.32 g/mol
LogP3.40
Rot. Bonds3

About [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate

[8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate (PubChem CID 10571743) has the molecular formula C16H8F3N3O3S and a molecular weight of 379.32 g/mol. Its IUPAC name is [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
PubChem CID10571743
Molecular FormulaC16H8F3N3O3S
Molecular Weight379.32 g/mol
Exact Mass379.02
IUPAC Name[8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
SMILESN#Cc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIInChI=1S/C16H8F3N3O3S/c17-16(18,19)26(23,24)25-13-8-12-5-2-6-21-14(12)15(22-13)11-4-1-3-10(7-11)9-20/h1-8H
InChIKeyCWZPJPLVHJFENV-UHFFFAOYSA-N
XLogP3.40
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 53.40
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 [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate (CID 10571743) is [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate is N#Cc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1.
What is the InChIKey of [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The InChIKey is CWZPJPLVHJFENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O3S/c17-16(18,19)26(23,24)25-13-8-12-5-2-6-21-14(12)15(22-13)11-4-1-3-10(7-11)9-20/h1-8H.
What are the key properties of [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
[8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate has a molecular weight of 379.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-cyanophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10571743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).