(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate

C15H15F3N2O4S — CID 86727214

IUPAC(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate
SMILESCC1(C)Cc2c(C#N)c(OS(=O)(=O)C(F)(F)F)nc(C3CC3)c2CO1
InChIInChI=1S/C15H15F3N2O4S/c1-14(2)5-9-10(6-19)13(24-25(21,22)15(16,17)18)20-12(8-3-4-8)11(9)7-23-14/h8H,3-5,7H2,1-2H3
InChIKeyQULJAGDFEGLYRN-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.91
Rot. Bonds3

About (5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate

(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate (PubChem CID 86727214) has the molecular formula C15H15F3N2O4S and a molecular weight of 376.36 g/mol. Its IUPAC name is (5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate
PubChem CID86727214
Molecular FormulaC15H15F3N2O4S
Molecular Weight376.36 g/mol
Exact Mass376.07
IUPAC Name(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate
SMILESCC1(C)Cc2c(C#N)c(OS(=O)(=O)C(F)(F)F)nc(C3CC3)c2CO1
InChIInChI=1S/C15H15F3N2O4S/c1-14(2)5-9-10(6-19)13(24-25(21,22)15(16,17)18)20-12(8-3-4-8)11(9)7-23-14/h8H,3-5,7H2,1-2H3
InChIKeyQULJAGDFEGLYRN-UHFFFAOYSA-N
XLogP2.91
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.91
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-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate (CID 86727214) is (5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate is CC1(C)Cc2c(C#N)c(OS(=O)(=O)C(F)(F)F)nc(C3CC3)c2CO1.
What is the InChIKey of (5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate?
The InChIKey is QULJAGDFEGLYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S/c1-14(2)5-9-10(6-19)13(24-25(21,22)15(16,17)18)20-12(8-3-4-8)11(9)7-23-14/h8H,3-5,7H2,1-2H3.
What are the key properties of (5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate?
(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate has a molecular weight of 376.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86727214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).