2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid

C14H8F6N4O2S2 — CID 121463238

IUPAC2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(=O)O)nc2cc(SC(F)(F)F)ncc21
InChIInChI=1S/C14H8F6N4O2S2/c1-24-8-5-21-10(27-14(18,19)20)3-7(8)23-12(24)11-9(28(25)26)2-6(4-22-11)13(15,16)17/h2-5H,1H3,(H,25,26)
InChIKeyMGLLYBAZVXMDMU-UHFFFAOYSA-N
MW442.37 g/mol
LogP4.24
Rot. Bonds3

About 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid

2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid (PubChem CID 121463238) has the molecular formula C14H8F6N4O2S2 and a molecular weight of 442.37 g/mol. Its IUPAC name is 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid.

Molecular Properties

Compound Name2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid
PubChem CID121463238
Molecular FormulaC14H8F6N4O2S2
Molecular Weight442.37 g/mol
Exact Mass442.00
IUPAC Name2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(=O)O)nc2cc(SC(F)(F)F)ncc21
InChIInChI=1S/C14H8F6N4O2S2/c1-24-8-5-21-10(27-14(18,19)20)3-7(8)23-12(24)11-9(28(25)26)2-6(4-22-11)13(15,16)17/h2-5H,1H3,(H,25,26)
InChIKeyMGLLYBAZVXMDMU-UHFFFAOYSA-N
XLogP4.24
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate
CID 121463266
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridine
CID 138497914
5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid
CID 121329357
2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 142414421
6-(difluoromethylsulfinyl)-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridine
CID 137403869
6-cyclopropyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridine
CID 118973507
2-[3-ethylsulfinyl-5-(2-methylsulfanylethoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
CID 162326333
2-(5-cyclobutyl-3-ethylsulfinyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 145101036
2-(3-ethylsulfinyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 71250990
2-[3-ethylsulfinyl-5-(3-methyloxetan-3-yl)oxy-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;hydrate
CID 162320172
2-(4-chloro-2-methylsulfinylphenyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 146541024
5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate
CID 159120997

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid?
The IUPAC name of 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid (CID 121463238) is 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid.
What is the SMILES notation for 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid?
The canonical SMILES for 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid is Cn1c(-c2ncc(C(F)(F)F)cc2S(=O)O)nc2cc(SC(F)(F)F)ncc21.
What is the InChIKey of 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid?
The InChIKey is MGLLYBAZVXMDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4O2S2/c1-24-8-5-21-10(27-14(18,19)20)3-7(8)23-12(24)11-9(28(25)26)2-6(4-22-11)13(15,16)17/h2-5H,1H3,(H,25,26).
What are the key properties of 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid?
2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid has a molecular weight of 442.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinic acid is sourced from PubChem (CID 121463238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).