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

C18H22F3N7O2 — CID 136951029

IUPAC3-[1-[2-(dimethylamino)pyrimidin-5-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCN(C)c1ncc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cn1
InChIInChI=1S/C18H22F3N7O2/c1-27(2)16-22-8-11(9-23-16)28-5-3-10(4-6-28)14-13-15(26-25-14)24-12(29)7-17(13,30)18(19,20)21/h8-10,30H,3-7H2,1-2H3,(H2,24,25,26,29)
InChIKeyOTIOITTXZKVURW-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.74
Rot. Bonds3

About 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

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 (PubChem CID 136951029) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)pyrimidin-5-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951029
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC Name3-[1-[2-(dimethylamino)pyrimidin-5-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCN(C)c1ncc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cn1
InChIInChI=1S/C18H22F3N7O2/c1-27(2)16-22-8-11(9-23-16)28-5-3-10(4-6-28)14-13-15(26-25-14)24-12(29)7-17(13,30)18(19,20)21/h8-10,30H,3-7H2,1-2H3,(H2,24,25,26,29)
InChIKeyOTIOITTXZKVURW-UHFFFAOYSA-N
XLogP1.74
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951013
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ncc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cn1.
What is the InChIKey of 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?
The InChIKey is OTIOITTXZKVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O2/c1-27(2)16-22-8-11(9-23-16)28-5-3-10(4-6-28)14-13-15(26-25-14)24-12(29)7-17(13,30)18(19,20)21/h8-10,30H,3-7H2,1-2H3,(H2,24,25,26,29).
What are the key properties of 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?
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 has a molecular weight of 425.42 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136951029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).