[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C17H15F3N4O3S — CID 46694037

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)OCC(=O)NCC(F)(F)F)cc(-c3cccs3)nc21
InChIInChI=1S/C17H15F3N4O3S/c1-2-24-15-11(7-22-24)10(6-12(23-15)13-4-3-5-28-13)16(26)27-8-14(25)21-9-17(18,19)20/h3-7H,2,8-9H2,1H3,(H,21,25)
InChIKeyXGUMPYLPGVNISR-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.02
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46694037) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46694037
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)OCC(=O)NCC(F)(F)F)cc(-c3cccs3)nc21
InChIInChI=1S/C17H15F3N4O3S/c1-2-24-15-11(7-22-24)10(6-12(23-15)13-4-3-5-28-13)16(26)27-8-14(25)21-9-17(18,19)20/h3-7H,2,8-9H2,1H3,(H,21,25)
InChIKeyXGUMPYLPGVNISR-UHFFFAOYSA-N
XLogP3.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46694410
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2438459
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46694047
1-ethyl-N-(2-methylbutan-2-yl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46546226
methyl 2-[(1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate
CID 24592343
methyl 3-[(1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate
CID 30175101
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693995
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693974
1-ethyl-6-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 18273145
1-ethyl-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 166184572
[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46694189
1-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 24593141

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46694037) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CCn1ncc2c(C(=O)OCC(=O)NCC(F)(F)F)cc(-c3cccs3)nc21.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XGUMPYLPGVNISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-2-24-15-11(7-22-24)10(6-12(23-15)13-4-3-5-28-13)16(26)27-8-14(25)21-9-17(18,19)20/h3-7H,2,8-9H2,1H3,(H,21,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46694037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).