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

C18H17F6N5O2 — CID 136951041

IUPAC4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cncc(C(F)(F)F)c3)CC2)N1
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)10-5-11(8-25-7-10)29-3-1-9(2-4-29)14-13-15(28-27-14)26-12(30)6-16(13,31)18(22,23)24/h5,7-9,31H,1-4,6H2,(H2,26,27,28,30)
InChIKeyPQNXXSRGPMJKSJ-UHFFFAOYSA-N
MW449.36 g/mol
LogP3.30
Rot. Bonds2

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

4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951041) has the molecular formula C18H17F6N5O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is 4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951041
Molecular FormulaC18H17F6N5O2
Molecular Weight449.36 g/mol
Exact Mass449.13
IUPAC Name4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cncc(C(F)(F)F)c3)CC2)N1
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)10-5-11(8-25-7-10)29-3-1-9(2-4-29)14-13-15(28-27-14)26-12(30)6-16(13,31)18(22,23)24/h5,7-9,31H,1-4,6H2,(H2,26,27,28,30)
InChIKeyPQNXXSRGPMJKSJ-UHFFFAOYSA-N
XLogP3.30
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136245967
4-Hydroxy-4-(trifluoromethyl)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136245968
3-[1-(5-Chloropyridin-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136245969
2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-4-carbonitrile
CID 136245970
5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 136245989
4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136245990
4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136245991
3-[1-[6-(difluoromethoxy)pyridin-3-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136246006
4-hydroxy-4-(trifluoromethyl)-3-[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136246009
4-hydroxy-3-[1-[5-(trifluoromethoxy)pyridin-2-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136246010
(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136661476
6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile
CID 136951011

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951041) is 4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cncc(C(F)(F)F)c3)CC2)N1.
What is the InChIKey of 4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is PQNXXSRGPMJKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O2/c19-17(20,21)10-5-11(8-25-7-10)29-3-1-9(2-4-29)14-13-15(28-27-14)26-12(30)6-16(13,31)18(22,23)24/h5,7-9,31H,1-4,6H2,(H2,26,27,28,30).
What are the key properties of 4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 449.36 g/mol, XLogP of 3.30, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).