(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate

C12H10ClF3N2O4S — CID 170925737

IUPAC(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate
SMILESCC1(C)Cc2nc(OS(=O)(=O)C(F)(F)F)c(C#N)c(Cl)c2CO1
InChIInChI=1S/C12H10ClF3N2O4S/c1-11(2)3-8-7(5-21-11)9(13)6(4-17)10(18-8)22-23(19,20)12(14,15)16/h3,5H2,1-2H3
InChIKeyJPGVUJYUTMNXFJ-UHFFFAOYSA-N
MW370.74 g/mol
LogP2.69
Rot. Bonds2

About (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate

(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate (PubChem CID 170925737) has the molecular formula C12H10ClF3N2O4S and a molecular weight of 370.74 g/mol. Its IUPAC name is (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate
PubChem CID170925737
Molecular FormulaC12H10ClF3N2O4S
Molecular Weight370.74 g/mol
Exact Mass370.00
IUPAC Name(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate
SMILESCC1(C)Cc2nc(OS(=O)(=O)C(F)(F)F)c(C#N)c(Cl)c2CO1
InChIInChI=1S/C12H10ClF3N2O4S/c1-11(2)3-8-7(5-21-11)9(13)6(4-17)10(18-8)22-23(19,20)12(14,15)16/h3,5H2,1-2H3
InChIKeyJPGVUJYUTMNXFJ-UHFFFAOYSA-N
XLogP2.69
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.74
LogP ≤ 52.69
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 (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate (CID 170925737) is (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate is CC1(C)Cc2nc(OS(=O)(=O)C(F)(F)F)c(C#N)c(Cl)c2CO1.
What is the InChIKey of (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate?
The InChIKey is JPGVUJYUTMNXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O4S/c1-11(2)3-8-7(5-21-11)9(13)6(4-17)10(18-8)22-23(19,20)12(14,15)16/h3,5H2,1-2H3.
What are the key properties of (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate?
(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate has a molecular weight of 370.74 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 170925737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).