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

C20H18F6N4O4S — CID 162746212

IUPACethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cnc1CNc1nn2ccc(C(F)(F)F)cc2c1S(=O)(=O)CC
InChIInChI=1S/C20H18F6N4O4S/c1-3-34-18(31)13-7-12(20(24,25)26)9-27-14(13)10-28-17-16(35(32,33)4-2)15-8-11(19(21,22)23)5-6-30(15)29-17/h5-9H,3-4,10H2,1-2H3,(H,28,29)
InChIKeyJHAKZRVFRMHBJP-UHFFFAOYSA-N
MW524.44 g/mol
LogP4.35
Rot. Bonds7

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

ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 162746212) has the molecular formula C20H18F6N4O4S and a molecular weight of 524.44 g/mol. Its IUPAC name is ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID162746212
Molecular FormulaC20H18F6N4O4S
Molecular Weight524.44 g/mol
Exact Mass524.10
IUPAC Nameethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cnc1CNc1nn2ccc(C(F)(F)F)cc2c1S(=O)(=O)CC
InChIInChI=1S/C20H18F6N4O4S/c1-3-34-18(31)13-7-12(20(24,25)26)9-27-14(13)10-28-17-16(35(32,33)4-2)15-8-11(19(21,22)23)5-6-30(15)29-17/h5-9H,3-4,10H2,1-2H3,(H,28,29)
InChIKeyJHAKZRVFRMHBJP-UHFFFAOYSA-N
XLogP4.35
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 54.35
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]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 163759366
ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 165178188
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-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate
CID 129248575
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 5-[[4-(trifluoromethyl)benzoyl]amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556586
6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 169208947
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
ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84556426
ethyl 3-(4-methoxybenzoyl)-7-(trifluoromethyl)indolizine-1-carboxylate
CID 170530629
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
ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
CID 155685797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 162746212) is ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cnc1CNc1nn2ccc(C(F)(F)F)cc2c1S(=O)(=O)CC.
What is the InChIKey of ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is JHAKZRVFRMHBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O4S/c1-3-34-18(31)13-7-12(20(24,25)26)9-27-14(13)10-28-17-16(35(32,33)4-2)15-8-11(19(21,22)23)5-6-30(15)29-17/h5-9H,3-4,10H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 524.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 162746212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).