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

C20H15F6N3O5S — CID 167424693

IUPAC2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one
SMILESCCS(=O)(=O)c1c(N2Cc3ccc(OC(F)(F)F)cc3C2=O)nc2cc(OCC(F)(F)F)ccn12
InChIInChI=1S/C20H15F6N3O5S/c1-2-35(31,32)18-16(27-15-8-12(5-6-28(15)18)33-10-19(21,22)23)29-9-11-3-4-13(34-20(24,25)26)7-14(11)17(29)30/h3-8H,2,9-10H2,1H3
InChIKeyQTQWSURZCPMPMU-UHFFFAOYSA-N
MW523.41 g/mol
LogP4.13
Rot. Bonds6

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

2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one (PubChem CID 167424693) has the molecular formula C20H15F6N3O5S and a molecular weight of 523.41 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one
PubChem CID167424693
Molecular FormulaC20H15F6N3O5S
Molecular Weight523.41 g/mol
Exact Mass523.06
IUPAC Name2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one
SMILESCCS(=O)(=O)c1c(N2Cc3ccc(OC(F)(F)F)cc3C2=O)nc2cc(OCC(F)(F)F)ccn12
InChIInChI=1S/C20H15F6N3O5S/c1-2-35(31,32)18-16(27-15-8-12(5-6-28(15)18)33-10-19(21,22)23)29-9-11-3-4-13(34-20(24,25)26)7-14(11)17(29)30/h3-8H,2,9-10H2,1H3
InChIKeyQTQWSURZCPMPMU-UHFFFAOYSA-N
XLogP4.13
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one
CID 165147732
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
6-(7-cyclopropyl-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 165147724
methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate
CID 165178158
2-methyl-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 71177037
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-[2-chloro-5-(trifluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685559
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-[3-ethylsulfonyl-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685556
1-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
CID 138533755
3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 59257929

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-(trifluoromethoxy)-3H-isoindol-1-one?
The IUPAC name of 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one (CID 167424693) is 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-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-(trifluoromethoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one is CCS(=O)(=O)c1c(N2Cc3ccc(OC(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-(trifluoromethoxy)-3H-isoindol-1-one?
The InChIKey is QTQWSURZCPMPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O5S/c1-2-35(31,32)18-16(27-15-8-12(5-6-28(15)18)33-10-19(21,22)23)29-9-11-3-4-13(34-20(24,25)26)7-14(11)17(29)30/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-(trifluoromethoxy)-3H-isoindol-1-one?
2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one has a molecular weight of 523.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(trifluoromethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 167424693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).