2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one

C20H15F6N3O6S2 — CID 165147732

IUPAC2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one
SMILESCCS(=O)(=O)c1c(N2Cc3ccc(S(=O)(=O)C(F)(F)F)cc3C2=O)nc2cc(OCC(F)(F)F)ccn12
InChIInChI=1S/C20H15F6N3O6S2/c1-2-36(31,32)18-16(27-15-7-12(5-6-28(15)18)35-10-19(21,22)23)29-9-11-3-4-13(8-14(11)17(29)30)37(33,34)20(24,25)26/h3-8H,2,9-10H2,1H3
InChIKeyOBZFJZUZTFSORE-UHFFFAOYSA-N
MW571.48 g/mol
LogP3.52
Rot. Bonds6

About 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one

2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one (PubChem CID 165147732) has the molecular formula C20H15F6N3O6S2 and a molecular weight of 571.48 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one
PubChem CID165147732
Molecular FormulaC20H15F6N3O6S2
Molecular Weight571.48 g/mol
Exact Mass571.03
IUPAC Name2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one
SMILESCCS(=O)(=O)c1c(N2Cc3ccc(S(=O)(=O)C(F)(F)F)cc3C2=O)nc2cc(OCC(F)(F)F)ccn12
InChIInChI=1S/C20H15F6N3O6S2/c1-2-36(31,32)18-16(27-15-7-12(5-6-28(15)18)35-10-19(21,22)23)29-9-11-3-4-13(8-14(11)17(29)30)37(33,34)20(24,25)26/h3-8H,2,9-10H2,1H3
InChIKeyOBZFJZUZTFSORE-UHFFFAOYSA-N
XLogP3.52
TPSA115.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 167424693
6-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167424686
methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate
CID 165178158
6-(7-cyclopropyl-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 165147724
1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
CID 165147730
2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one
CID 154691455
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 154691490
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 154691481
2-(6-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 169208935
2-tert-butyl-3-ethyl-7-(trifluoromethylsulfonyl)imidazo[1,2-a]pyridine
CID 176738940
methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 163759366
6-[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 167460547

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one (CID 165147732) is 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one is CCS(=O)(=O)c1c(N2Cc3ccc(S(=O)(=O)C(F)(F)F)cc3C2=O)nc2cc(OCC(F)(F)F)ccn12.
What is the InChIKey of 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one?
The InChIKey is OBZFJZUZTFSORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O6S2/c1-2-36(31,32)18-16(27-15-7-12(5-6-28(15)18)35-10-19(21,22)23)29-9-11-3-4-13(8-14(11)17(29)30)37(33,34)20(24,25)26/h3-8H,2,9-10H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one?
2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one has a molecular weight of 571.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one is sourced from PubChem (CID 165147732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).