2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine

C15H15F3N4O2S2 — CID 137380391

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C1N(C)c2cnccc2N1S
InChIInChI=1S/C15H15F3N4O2S2/c1-3-26(23,24)12-6-9(15(16,17)18)7-20-13(12)14-21(2)11-8-19-5-4-10(11)22(14)25/h4-8,14,25H,3H2,1-2H3
InChIKeyXJHUFUHLMWPTKV-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.09
Rot. Bonds3

About 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine (PubChem CID 137380391) has the molecular formula C15H15F3N4O2S2 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine
PubChem CID137380391
Molecular FormulaC15H15F3N4O2S2
Molecular Weight404.44 g/mol
Exact Mass404.06
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C1N(C)c2cnccc2N1S
InChIInChI=1S/C15H15F3N4O2S2/c1-3-26(23,24)12-6-9(15(16,17)18)7-20-13(12)14-21(2)11-8-19-5-4-10(11)22(14)25/h4-8,14,25H,3H2,1-2H3
InChIKeyXJHUFUHLMWPTKV-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylpyridin-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118160894
2-(3-Ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 71247012
2-(5-Ethylsulfonylpyrimidin-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 57345394
2-(5-Ethylsulfinylpyrimidin-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 57345406
2-(3-Ethylsulfonylpyridin-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66663776
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 86566709
2-(3-Ethylsulfonylpyridin-2-yl)-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 89404380
2-[3-Ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-[1,3]thiazolo[5,4-b]pyridine
CID 90275806
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275811
2-[3-Ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-methylsulfanylimidazo[4,5-b]pyridine
CID 90275829
2-(3-Ethylsulfonylpyridin-2-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 90277455
2-(3-Ethylsulfonylpyridin-2-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 91809237

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine (CID 137380391) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1C1N(C)c2cnccc2N1S.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine?
The InChIKey is XJHUFUHLMWPTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2S2/c1-3-26(23,24)12-6-9(15(16,17)18)7-20-13(12)14-21(2)11-8-19-5-4-10(11)22(14)25/h4-8,14,25H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine has a molecular weight of 404.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-1-sulfanyl-2H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 137380391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).