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

C33H34F3N5O3 — CID 137082666

IUPAC(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)N4)CC2)nc1
InChIInChI=1S/C33H34F3N5O3/c1-20(2)44-24-13-14-25(37-19-24)40-17-15-21(16-18-40)28-26-27(33(34,35)36)30(42)32(43)38-31(26)41(39-28)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19-21,27,29-30,42H,15-18H2,1-2H3,(H,38,43)/t27-,30-/m0/s1
InChIKeyLKIHFMAMZOMPQB-FIBWVYCGSA-N
MW605.66 g/mol
LogP6.05
Rot. Bonds7

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

(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082666) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID137082666
Molecular FormulaC33H34F3N5O3
Molecular Weight605.66 g/mol
Exact Mass605.26
IUPAC Name(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)Oc1ccc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)N4)CC2)nc1
InChIInChI=1S/C33H34F3N5O3/c1-20(2)44-24-13-14-25(37-19-24)40-17-15-21(16-18-40)28-26-27(33(34,35)36)30(42)32(43)38-31(26)41(39-28)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19-21,27,29-30,42H,15-18H2,1-2H3,(H,38,43)/t27-,30-/m0/s1
InChIKeyLKIHFMAMZOMPQB-FIBWVYCGSA-N
XLogP6.05
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082666) is (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)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)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)N4)CC2)nc1.
What is the InChIKey of (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is LKIHFMAMZOMPQB-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-20(2)44-24-13-14-25(37-19-24)40-17-15-21(16-18-40)28-26-27(33(34,35)36)30(42)32(43)38-31(26)41(39-28)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19-21,27,29-30,42H,15-18H2,1-2H3,(H,38,43)/t27-,30-/m0/s1.
What are the key properties of (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 605.66 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).