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

C17H19F3N6O3 — CID 136951048

IUPAC4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nn1
InChIInChI=1S/C17H19F3N6O3/c1-29-12-3-2-10(22-23-12)26-6-4-9(5-7-26)14-13-15(25-24-14)21-11(27)8-16(13,28)17(18,19)20/h2-3,9,28H,4-8H2,1H3,(H2,21,24,25,27)
InChIKeyXLLBHQLKYHBTNG-UHFFFAOYSA-N
MW412.37 g/mol
LogP1.68
Rot. Bonds3

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

4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951048) has the molecular formula C17H19F3N6O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951048
Molecular FormulaC17H19F3N6O3
Molecular Weight412.37 g/mol
Exact Mass412.15
IUPAC Name4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nn1
InChIInChI=1S/C17H19F3N6O3/c1-29-12-3-2-10(22-23-12)26-6-4-9(5-7-26)14-13-15(25-24-14)21-11(27)8-16(13,28)17(18,19)20/h2-3,9,28H,4-8H2,1H3,(H2,21,24,25,27)
InChIKeyXLLBHQLKYHBTNG-UHFFFAOYSA-N
XLogP1.68
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951048) is 4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is COc1ccc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nn1.
What is the InChIKey of 4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is XLLBHQLKYHBTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O3/c1-29-12-3-2-10(22-23-12)26-6-4-9(5-7-26)14-13-15(25-24-14)21-11(27)8-16(13,28)17(18,19)20/h2-3,9,28H,4-8H2,1H3,(H2,21,24,25,27).
What are the key properties of 4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 412.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(6-methoxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).