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

C33H32F6N6O2 — CID 137082695

IUPAC1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)c1nc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(O)C(=O)N4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C33H32F6N6O2/c1-18(2)29-40-22(32(34,35)36)17-23(41-29)44-15-13-19(14-16-44)26-24-25(33(37,38)39)28(46)31(47)42-30(24)45(43-26)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,25,27-28,46H,13-16H2,1-2H3,(H,42,47)
InChIKeyZCUHJIUXTMCVBL-UHFFFAOYSA-N
MW658.65 g/mol
LogP6.80
Rot. Bonds6

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

1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082695) has the molecular formula C33H32F6N6O2 and a molecular weight of 658.65 g/mol. Its IUPAC name is 1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID137082695
Molecular FormulaC33H32F6N6O2
Molecular Weight658.65 g/mol
Exact Mass658.25
IUPAC Name1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)c1nc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(O)C(=O)N4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C33H32F6N6O2/c1-18(2)29-40-22(32(34,35)36)17-23(41-29)44-15-13-19(14-16-44)26-24-25(33(37,38)39)28(46)31(47)42-30(24)45(43-26)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,25,27-28,46H,13-16H2,1-2H3,(H,42,47)
InChIKeyZCUHJIUXTMCVBL-UHFFFAOYSA-N
XLogP6.80
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082695) is 1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-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-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CC(C)c1nc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(O)C(=O)N4)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ZCUHJIUXTMCVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6N6O2/c1-18(2)29-40-22(32(34,35)36)17-23(41-29)44-15-13-19(14-16-44)26-24-25(33(37,38)39)28(46)31(47)42-30(24)45(43-26)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,25,27-28,46H,13-16H2,1-2H3,(H,42,47).
What are the key properties of 1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 658.65 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-5-hydroxy-3-[1-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).