5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate

C16H16F3N4O5S2- — CID 159120997

IUPAC5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate
SMILESCCS(=O)(=O)c1cc(O)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.CS(=O)[O-]
InChIInChI=1S/C15H13F3N4O3S.CH4O2S/c1-3-26(24,25)11-4-8(23)6-20-13(11)14-21-9-5-12(15(16,17)18)19-7-10(9)22(14)2;1-4(2)3/h4-7,23H,3H2,1-2H3;1H3,(H,2,3)/p-1
InChIKeyQSFRABCKZVSYPP-UHFFFAOYSA-M
MW465.46 g/mol
LogP2.04
Rot. Bonds3

About 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate

5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate (PubChem CID 159120997) has the molecular formula C16H16F3N4O5S2- and a molecular weight of 465.46 g/mol. Its IUPAC name is 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate.

Molecular Properties

Compound Name5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate
PubChem CID159120997
Molecular FormulaC16H16F3N4O5S2-
Molecular Weight465.46 g/mol
Exact Mass465.05
IUPAC Name5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate
SMILESCCS(=O)(=O)c1cc(O)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.CS(=O)[O-]
InChIInChI=1S/C15H13F3N4O3S.CH4O2S/c1-3-26(24,25)11-4-8(23)6-20-13(11)14-21-9-5-12(15(16,17)18)19-7-10(9)22(14)2;1-4(2)3/h4-7,23H,3H2,1-2H3;1H3,(H,2,3)/p-1
InChIKeyQSFRABCKZVSYPP-UHFFFAOYSA-M
XLogP2.04
TPSA138.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 150988323
2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118656836
[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxymethyl-trimethylsilane
CID 148534407
2-[5-(2,2-difluorocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118892619
N-(diethyl-λ4-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide
CID 146403236
N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2,2,2-trifluoroacetamide
CID 142621010
N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide
CID 142621003
N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N,2,2-trimethylpropanamide
CID 151576952
2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile
CID 142414423
2-[5-(6-chloro-5-methyl-3-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 130438487
N-(ethyl-methyl-oxo-λ6-sulfanylidene)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridine-3-carboxamide
CID 142465539
2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 175833312

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate?
The IUPAC name of 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate (CID 159120997) is 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate.
What is the SMILES notation for 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate?
The canonical SMILES for 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate is CCS(=O)(=O)c1cc(O)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.CS(=O)[O-].
What is the InChIKey of 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate?
The InChIKey is QSFRABCKZVSYPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13F3N4O3S.CH4O2S/c1-3-26(24,25)11-4-8(23)6-20-13(11)14-21-9-5-12(15(16,17)18)19-7-10(9)22(14)2;1-4(2)3/h4-7,23H,3H2,1-2H3;1H3,(H,2,3)/p-1.
What are the key properties of 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate?
5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate has a molecular weight of 465.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;methanesulfinate is sourced from PubChem (CID 159120997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).