4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid

C14H16F6N4O4 — CID 136951034

IUPAC4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCNCC2)N1
InChIInChI=1S/C12H15F3N4O2.C2HF3O2/c13-12(14,15)11(21)5-7(20)17-10-8(11)9(18-19-10)6-1-3-16-4-2-6;3-2(4,5)1(6)7/h6,16,21H,1-5H2,(H2,17,18,19,20);(H,6,7)
InChIKeyCWHCQABPAZOUDP-UHFFFAOYSA-N
MW418.29 g/mol
LogP1.60
Rot. Bonds1

About 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid

4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 136951034) has the molecular formula C14H16F6N4O4 and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID136951034
Molecular FormulaC14H16F6N4O4
Molecular Weight418.29 g/mol
Exact Mass418.11
IUPAC Name4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCNCC2)N1
InChIInChI=1S/C12H15F3N4O2.C2HF3O2/c13-12(14,15)11(21)5-7(20)17-10-8(11)9(18-19-10)6-1-3-16-4-2-6;3-2(4,5)1(6)7/h6,16,21H,1-5H2,(H2,17,18,19,20);(H,6,7)
InChIKeyCWHCQABPAZOUDP-UHFFFAOYSA-N
XLogP1.60
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951100
Tert-butyl 4-[4,5-dihydroxy-7-methyl-6-oxo-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
CID 132029387
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
CID 136951035
[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
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid (CID 136951034) is 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCNCC2)N1.
What is the InChIKey of 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is CWHCQABPAZOUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2.C2HF3O2/c13-12(14,15)11(21)5-7(20)17-10-8(11)9(18-19-10)6-1-3-16-4-2-6;3-2(4,5)1(6)7/h6,16,21H,1-5H2,(H2,17,18,19,20);(H,6,7).
What are the key properties of 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid?
4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.29 g/mol, XLogP of 1.60, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136951034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).