2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine

C16H15F3N4O3S — CID 90275849

IUPAC2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c[n+]([O-])c1-c1nc2cc(C)cnc2n1C
InChIInChI=1S/C16H15F3N4O3S/c1-4-27(25,26)12-6-10(16(17,18)19)8-23(24)13(12)15-21-11-5-9(2)7-20-14(11)22(15)3/h5-8H,4H2,1-3H3
InChIKeyCEYSVICPDFIBPM-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.39
Rot. Bonds3

About 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine

2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine (PubChem CID 90275849) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine
PubChem CID90275849
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Name2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c[n+]([O-])c1-c1nc2cc(C)cnc2n1C
InChIInChI=1S/C16H15F3N4O3S/c1-4-27(25,26)12-6-10(16(17,18)19)8-23(24)13(12)15-21-11-5-9(2)7-20-14(11)22(15)3/h5-8H,4H2,1-3H3
InChIKeyCEYSVICPDFIBPM-UHFFFAOYSA-N
XLogP2.39
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
CID 121366647
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
CID 118581459
2-(5-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridine
CID 118581455
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
6-[3-ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290916
2-[3-ethylsulfonyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134521194
1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine
CID 129140353
2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 168917633
N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine
CID 172922026

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine (CID 90275849) is 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)c[n+]([O-])c1-c1nc2cc(C)cnc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine?
The InChIKey is CEYSVICPDFIBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c1-4-27(25,26)12-6-10(16(17,18)19)8-23(24)13(12)15-21-11-5-9(2)7-20-14(11)22(15)3/h5-8H,4H2,1-3H3.
What are the key properties of 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine?
2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine has a molecular weight of 400.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 90275849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).