3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C21H24F3N5O3 — CID 136951064

IUPAC3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(OC4CCC4)nc3)CC2)N1
InChIInChI=1S/C21H24F3N5O3/c22-21(23,24)20(31)10-15(30)26-19-17(20)18(27-28-19)12-6-8-29(9-7-12)13-4-5-16(25-11-13)32-14-2-1-3-14/h4-5,11-12,14,31H,1-3,6-10H2,(H2,26,27,28,30)
InChIKeyCTFHYIUCYDKSPB-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.21
Rot. Bonds4

About 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951064) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951064
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(OC4CCC4)nc3)CC2)N1
InChIInChI=1S/C21H24F3N5O3/c22-21(23,24)20(31)10-15(30)26-19-17(20)18(27-28-19)12-6-8-29(9-7-12)13-4-5-16(25-11-13)32-14-2-1-3-14/h4-5,11-12,14,31H,1-3,6-10H2,(H2,26,27,28,30)
InChIKeyCTFHYIUCYDKSPB-UHFFFAOYSA-N
XLogP3.21
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951064) is 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(OC4CCC4)nc3)CC2)N1.
What is the InChIKey of 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is CTFHYIUCYDKSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c22-21(23,24)20(31)10-15(30)26-19-17(20)18(27-28-19)12-6-8-29(9-7-12)13-4-5-16(25-11-13)32-14-2-1-3-14/h4-5,11-12,14,31H,1-3,6-10H2,(H2,26,27,28,30).
What are the key properties of 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 451.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-cyclobutyloxy-3-pyridinyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).