2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C44H29F18N10O4S2+ — CID 157201847

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(-[n+]2ccc(C(F)(F)F)cn2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C23H15F9N4O2S.C21H14F9N6O2S/c1-3-39(37,38)16-8-13(22(27,28)29)18(11-5-4-6-12(7-11)21(24,25)26)35-19(16)20-34-14-9-17(23(30,31)32)33-10-15(14)36(20)2;1-3-39(37,38)14-6-11(20(25,26)27)17(36-5-4-10(8-32-36)19(22,23)24)34-16(14)18-33-12-7-15(21(28,29)30)31-9-13(12)35(18)2/h4-10H,3H2,1-2H3;4-9H,3H2,1-2H3/q;+1
InChIKeyXFSRVJNOLQKWNT-UHFFFAOYSA-N
MW1167.88 g/mol
LogP11.10
Rot. Bonds8

About 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 157201847) has the molecular formula C44H29F18N10O4S2+ and a molecular weight of 1167.88 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID157201847
Molecular FormulaC44H29F18N10O4S2+
Molecular Weight1167.88 g/mol
Exact Mass1167.15
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(-[n+]2ccc(C(F)(F)F)cn2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C23H15F9N4O2S.C21H14F9N6O2S/c1-3-39(37,38)16-8-13(22(27,28)29)18(11-5-4-6-12(7-11)21(24,25)26)35-19(16)20-34-14-9-17(23(30,31)32)33-10-15(14)36(20)2;1-3-39(37,38)14-6-11(20(25,26)27)17(36-5-4-10(8-32-36)19(22,23)24)34-16(14)18-33-12-7-15(21(28,29)30)31-9-13(12)35(18)2/h4-10H,3H2,1-2H3;4-9H,3H2,1-2H3/q;+1
InChIKeyXFSRVJNOLQKWNT-UHFFFAOYSA-N
XLogP11.10
TPSA172.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.88
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine with MolForge

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Related Compounds

1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
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7-Ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 90217427
7-Ethyl-4-[4'-(ethylsulfonyl)-6-fluorobiphenyl-3-yl]-7H-imidazo[4,5-c]pyridazine
CID 90224616
1-[1-(5-Methyl-2-pyridinyl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127048821
5-(2-Fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine
CID 118032891
2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455452
2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455515
3,6-Bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine
CID 118720956
1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127050519
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(3-fluoro-4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 137632950
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 137655251
7-Ethyl-4-[3-(2-ethylsulfonylphenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 155525362

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 157201847) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)c(-[n+]2ccc(C(F)(F)F)cn2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is XFSRVJNOLQKWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F9N4O2S.C21H14F9N6O2S/c1-3-39(37,38)16-8-13(22(27,28)29)18(11-5-4-6-12(7-11)21(24,25)26)35-19(16)20-34-14-9-17(23(30,31)32)33-10-15(14)36(20)2;1-3-39(37,38)14-6-11(20(25,26)27)17(36-5-4-10(8-32-36)19(22,23)24)34-16(14)18-33-12-7-15(21(28,29)30)31-9-13(12)35(18)2/h4-10H,3H2,1-2H3;4-9H,3H2,1-2H3/q;+1.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 1167.88 g/mol, XLogP of 11.10, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)pyridazin-1-ium-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 157201847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).