2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate

C15H9F6N4O3S- — CID 121463266

IUPAC2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(=O)[O-])nc2cc(OCC(F)(F)F)ncc21
InChIInChI=1S/C15H10F6N4O3S/c1-25-9-5-22-11(28-6-14(16,17)18)3-8(9)24-13(25)12-10(29(26)27)2-7(4-23-12)15(19,20)21/h2-5H,6H2,1H3,(H,26,27)/p-1
InChIKeyCNENCPYNYGTKSI-UHFFFAOYSA-M
MW439.32 g/mol
LogP3.23
Rot. Bonds4

About 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate

2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate (PubChem CID 121463266) has the molecular formula C15H9F6N4O3S- and a molecular weight of 439.32 g/mol. Its IUPAC name is 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate.

Molecular Properties

Compound Name2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate
PubChem CID121463266
Molecular FormulaC15H9F6N4O3S-
Molecular Weight439.32 g/mol
Exact Mass439.03
IUPAC Name2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(=O)[O-])nc2cc(OCC(F)(F)F)ncc21
InChIInChI=1S/C15H10F6N4O3S/c1-25-9-5-22-11(28-6-14(16,17)18)3-8(9)24-13(25)12-10(29(26)27)2-7(4-23-12)15(19,20)21/h2-5H,6H2,1H3,(H,26,27)/p-1
InChIKeyCNENCPYNYGTKSI-UHFFFAOYSA-M
XLogP3.23
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate?
The IUPAC name of 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate (CID 121463266) is 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate.
What is the SMILES notation for 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate?
The canonical SMILES for 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate is Cn1c(-c2ncc(C(F)(F)F)cc2S(=O)[O-])nc2cc(OCC(F)(F)F)ncc21.
What is the InChIKey of 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate?
The InChIKey is CNENCPYNYGTKSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10F6N4O3S/c1-25-9-5-22-11(28-6-14(16,17)18)3-8(9)24-13(25)12-10(29(26)27)2-7(4-23-12)15(19,20)21/h2-5H,6H2,1H3,(H,26,27)/p-1.
What are the key properties of 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate?
2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate has a molecular weight of 439.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate is sourced from PubChem (CID 121463266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).