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

C19H21F3N6O2 — CID 136951013

IUPAC3-[1-(2-cyclopropylpyrimidin-5-yl)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(c3cnc(C4CC4)nc3)CC2)N1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)18(30)7-13(29)25-17-14(18)15(26-27-17)10-3-5-28(6-4-10)12-8-23-16(24-9-12)11-1-2-11/h8-11,30H,1-7H2,(H2,25,26,27,29)
InChIKeyXOQJVNRIOQOFPL-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.55
Rot. Bonds3

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

3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951013) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951013
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name3-[1-(2-cyclopropylpyrimidin-5-yl)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(c3cnc(C4CC4)nc3)CC2)N1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)18(30)7-13(29)25-17-14(18)15(26-27-17)10-3-5-28(6-4-10)12-8-23-16(24-9-12)11-1-2-11/h8-11,30H,1-7H2,(H2,25,26,27,29)
InChIKeyXOQJVNRIOQOFPL-UHFFFAOYSA-N
XLogP2.55
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136246011
3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951017
4-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951020
5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 136951021
3-[1-(5-cyclopropylpyridin-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951022
3-[1-[2-(dimethylamino)pyrimidin-5-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951029

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951013) is 3-[1-(2-cyclopropylpyrimidin-5-yl)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-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[1-(2-cyclopropylpyrimidin-5-yl)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(c3cnc(C4CC4)nc3)CC2)N1.
What is the InChIKey of 3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is XOQJVNRIOQOFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c20-19(21,22)18(30)7-13(29)25-17-14(18)15(26-27-17)10-3-5-28(6-4-10)12-8-23-16(24-9-12)11-1-2-11/h8-11,30H,1-7H2,(H2,25,26,27,29).
What are the key properties of 3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 422.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).