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

C32H33F3N6O2 — CID 136962971

IUPAC1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)N4)CC2)nn1
InChIInChI=1S/C32H33F3N6O2/c1-20(2)43-27-14-13-25(37-38-27)40-17-15-21(16-18-40)29-28-24(32(33,34)35)19-26(42)36-31(28)41(39-29)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,20-21,24,30H,15-19H2,1-2H3,(H,36,42)
InChIKeyAFFXQPVYQYQAMK-UHFFFAOYSA-N
MW590.65 g/mol
LogP6.47
Rot. Bonds7

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

1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136962971) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136962971
Molecular FormulaC32H33F3N6O2
Molecular Weight590.65 g/mol
Exact Mass590.26
IUPAC Name1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)N4)CC2)nn1
InChIInChI=1S/C32H33F3N6O2/c1-20(2)43-27-14-13-25(37-38-27)40-17-15-21(16-18-40)29-28-24(32(33,34)35)19-26(42)36-31(28)41(39-29)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,20-21,24,30H,15-19H2,1-2H3,(H,36,42)
InChIKeyAFFXQPVYQYQAMK-UHFFFAOYSA-N
XLogP6.47
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136962971) is 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)N4)CC2)nn1.
What is the InChIKey of 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is AFFXQPVYQYQAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c1-20(2)43-27-14-13-25(37-38-27)40-17-15-21(16-18-40)29-28-24(32(33,34)35)19-26(42)36-31(28)41(39-29)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,20-21,24,30H,15-19H2,1-2H3,(H,36,42).
What are the key properties of 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 590.65 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[1-(6-propan-2-yloxypyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136962971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).