[6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate

C14H14F6N4O3 — CID 136951036

IUPAC[6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C1CC(OC(=O)C(F)(F)F)(C(F)(F)F)c2c(n[nH]c2C2CCNCC2)N1
InChIInChI=1S/C14H14F6N4O3/c15-13(16,17)11(26)27-12(14(18,19)20)5-7(25)22-10-8(12)9(23-24-10)6-1-3-21-4-2-6/h6,21H,1-5H2,(H2,22,23,24,25)
InChIKeyHPXFJMKVGIFIKV-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.08
Rot. Bonds2

About [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate

[6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 136951036) has the molecular formula C14H14F6N4O3 and a molecular weight of 400.28 g/mol. Its IUPAC name is [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate
PubChem CID136951036
Molecular FormulaC14H14F6N4O3
Molecular Weight400.28 g/mol
Exact Mass400.10
IUPAC Name[6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C1CC(OC(=O)C(F)(F)F)(C(F)(F)F)c2c(n[nH]c2C2CCNCC2)N1
InChIInChI=1S/C14H14F6N4O3/c15-13(16,17)11(26)27-12(14(18,19)20)5-7(25)22-10-8(12)9(23-24-10)6-1-3-21-4-2-6/h6,21H,1-5H2,(H2,22,23,24,25)
InChIKeyHPXFJMKVGIFIKV-UHFFFAOYSA-N
XLogP2.08
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

3-cyclopropyl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070355
4-hydroxy-3-(piperidin-4-yl)-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one trifluoroacetate
CID 136951034
4-Hydroxy-3-(piperidin-4-yl)-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136951035
4-hydroxy-3-(piperidin-4-yl)-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one hydrochloride
CID 136951072
4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951653
3-(cyclohexylmethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951654
3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951666
tert-butyl (3S)-3-[[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 136951682
3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951685
4-hydroxy-3-pentan-2-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951688
tert-butyl (3R)-3-[[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 136951695
3-Piperidin-4-yl-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136953074

Frequently Asked Questions

What is the IUPAC name of [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate (CID 136951036) is [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate is O=C1CC(OC(=O)C(F)(F)F)(C(F)(F)F)c2c(n[nH]c2C2CCNCC2)N1.
What is the InChIKey of [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is HPXFJMKVGIFIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N4O3/c15-13(16,17)11(26)27-12(14(18,19)20)5-7(25)22-10-8(12)9(23-24-10)6-1-3-21-4-2-6/h6,21H,1-5H2,(H2,22,23,24,25).
What are the key properties of [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate?
[6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 400.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 136951036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).