methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate

C19H16F6N4O4S — CID 163759366

IUPACmethyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCS(=O)(=O)c1c(NCc2ncc(C(F)(F)F)cc2C(=O)OC)nc2cc(C(F)(F)F)ccn12
InChIInChI=1S/C19H16F6N4O4S/c1-3-34(31,32)16-15(28-14-7-10(18(20,21)22)4-5-29(14)16)27-9-13-12(17(30)33-2)6-11(8-26-13)19(23,24)25/h4-8,27H,3,9H2,1-2H3
InChIKeyLWVYLZDQVILDBP-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.96
Rot. Bonds6

About methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 163759366) has the molecular formula C19H16F6N4O4S and a molecular weight of 510.42 g/mol. Its IUPAC name is methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID163759366
Molecular FormulaC19H16F6N4O4S
Molecular Weight510.42 g/mol
Exact Mass510.08
IUPAC Namemethyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCS(=O)(=O)c1c(NCc2ncc(C(F)(F)F)cc2C(=O)OC)nc2cc(C(F)(F)F)ccn12
InChIInChI=1S/C19H16F6N4O4S/c1-3-34(31,32)16-15(28-14-7-10(18(20,21)22)4-5-29(14)16)27-9-13-12(17(30)33-2)6-11(8-26-13)19(23,24)25/h4-8,27H,3,9H2,1-2H3
InChIKeyLWVYLZDQVILDBP-UHFFFAOYSA-N
XLogP3.96
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 162746212
methyl 2-[[[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethylsulfonyl)benzoate
CID 165178158
2-[[[2-(3-cyclopropyl-4,5-dihydro-1,2-oxazol-5-yl)-5-ethylsulfonyl-1-methylimidazol-4-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 162739778
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-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
6-(7-cyclopropyl-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 165147724
2-(methoxymethyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 82529869
methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 146526064
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685636

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 163759366) is methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate is CCS(=O)(=O)c1c(NCc2ncc(C(F)(F)F)cc2C(=O)OC)nc2cc(C(F)(F)F)ccn12.
What is the InChIKey of methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is LWVYLZDQVILDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4O4S/c1-3-34(31,32)16-15(28-14-7-10(18(20,21)22)4-5-29(14)16)27-9-13-12(17(30)33-2)6-11(8-26-13)19(23,24)25/h4-8,27H,3,9H2,1-2H3.
What are the key properties of methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 510.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3-ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 163759366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).