5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate

C16H9F3N6O3S — CID 87729292

IUPAC5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate
SMILESN#Cc1cc2c(OS(=O)(=O)C(F)(F)F)ccnc2cn1.N#Cc1ccc(N)cn1
InChIInChI=1S/C10H4F3N3O3S.C6H5N3/c11-10(12,13)20(17,18)19-9-1-2-15-8-5-16-6(4-14)3-7(8)9;7-3-6-2-1-5(8)4-9-6/h1-3,5H;1-2,4H,8H2
InChIKeyRZPNSBYRJOUTTB-UHFFFAOYSA-N
MW422.35 g/mol
LogP2.27
Rot. Bonds2

About 5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate

5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate (PubChem CID 87729292) has the molecular formula C16H9F3N6O3S and a molecular weight of 422.35 g/mol. Its IUPAC name is 5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate
PubChem CID87729292
Molecular FormulaC16H9F3N6O3S
Molecular Weight422.35 g/mol
Exact Mass422.04
IUPAC Name5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate
SMILESN#Cc1cc2c(OS(=O)(=O)C(F)(F)F)ccnc2cn1.N#Cc1ccc(N)cn1
InChIInChI=1S/C10H4F3N3O3S.C6H5N3/c11-10(12,13)20(17,18)19-9-1-2-15-8-5-16-6(4-14)3-7(8)9;7-3-6-2-1-5(8)4-9-6/h1-3,5H;1-2,4H,8H2
InChIKeyRZPNSBYRJOUTTB-UHFFFAOYSA-N
XLogP2.27
TPSA155.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of 5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate (CID 87729292) is 5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for 5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for 5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate is N#Cc1cc2c(OS(=O)(=O)C(F)(F)F)ccnc2cn1.N#Cc1ccc(N)cn1.
What is the InChIKey of 5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is RZPNSBYRJOUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O3S.C6H5N3/c11-10(12,13)20(17,18)19-9-1-2-15-8-5-16-6(4-14)3-7(8)9;7-3-6-2-1-5(8)4-9-6/h1-3,5H;1-2,4H,8H2.
What are the key properties of 5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 422.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopyridine-2-carbonitrile;(6-cyano-1,7-naphthyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87729292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).