methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate

C21H19F6N3O7S2 — CID 165178158

IUPACmethyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate
SMILESCCS(=O)(=O)c1c(NCc2ccc(S(=O)(=O)C(F)(F)F)cc2C(=O)OC)nc2cc(OCC(F)(F)F)ccn12
InChIInChI=1S/C21H19F6N3O7S2/c1-3-38(32,33)18-17(29-16-8-13(6-7-30(16)18)37-11-20(22,23)24)28-10-12-4-5-14(9-15(12)19(31)36-2)39(34,35)21(25,26)27/h4-9,28H,3,10-11H2,1-2H3
InChIKeyFQEALIBTNNMTAG-UHFFFAOYSA-N
MW603.52 g/mol
LogP3.76
Rot. Bonds9

About methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate

methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate (PubChem CID 165178158) has the molecular formula C21H19F6N3O7S2 and a molecular weight of 603.52 g/mol. Its IUPAC name is methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate
PubChem CID165178158
Molecular FormulaC21H19F6N3O7S2
Molecular Weight603.52 g/mol
Exact Mass603.06
IUPAC Namemethyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate
SMILESCCS(=O)(=O)c1c(NCc2ccc(S(=O)(=O)C(F)(F)F)cc2C(=O)OC)nc2cc(OCC(F)(F)F)ccn12
InChIInChI=1S/C21H19F6N3O7S2/c1-3-38(32,33)18-17(29-16-8-13(6-7-30(16)18)37-11-20(22,23)24)28-10-12-4-5-14(9-15(12)19(31)36-2)39(34,35)21(25,26)27/h4-9,28H,3,10-11H2,1-2H3
InChIKeyFQEALIBTNNMTAG-UHFFFAOYSA-N
XLogP3.76
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 163759366
2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one
CID 165147732
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-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 165178192
ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 165178188
2-tert-butyl-3-ethyl-7-(trifluoromethylsulfonyl)imidazo[1,2-a]pyridine
CID 176738940
2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 78889136
methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
CID 102941448
dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
CID 2306785
N-tert-butyl-5-ethylsulfonyl-1-methyl-2-(2,2,2-trifluoroethoxy)imidazol-4-amine
CID 175418648
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate?
The IUPAC name of methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate (CID 165178158) is methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate.
What is the SMILES notation for methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate?
The canonical SMILES for methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate is CCS(=O)(=O)c1c(NCc2ccc(S(=O)(=O)C(F)(F)F)cc2C(=O)OC)nc2cc(OCC(F)(F)F)ccn12.
What is the InChIKey of methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate?
The InChIKey is FQEALIBTNNMTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O7S2/c1-3-38(32,33)18-17(29-16-8-13(6-7-30(16)18)37-11-20(22,23)24)28-10-12-4-5-14(9-15(12)19(31)36-2)39(34,35)21(25,26)27/h4-9,28H,3,10-11H2,1-2H3.
What are the key properties of methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate?
methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate has a molecular weight of 603.52 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate is sourced from PubChem (CID 165178158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).