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

C37H36F6N6O3 — CID 137082684

IUPAC1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)C(C(F)(F)F)C1O
InChIInChI=1S/C37H36F6N6O3/c38-36(39,40)26-21-44-27(20-25(26)35(52)48-16-8-3-9-17-48)47-18-14-22(15-19-47)30-28-29(37(41,42)43)32(50)34(51)45-33(28)49(46-30)31(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-2,4-7,10-13,20-22,29,31-32,50H,3,8-9,14-19H2,(H,45,51)
InChIKeyWWHQCQOJCXKLGA-UHFFFAOYSA-N
MW726.72 g/mol
LogP6.90
Rot. Bonds6

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

1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082684) has the molecular formula C37H36F6N6O3 and a molecular weight of 726.72 g/mol. Its IUPAC name is 1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]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-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID137082684
Molecular FormulaC37H36F6N6O3
Molecular Weight726.72 g/mol
Exact Mass726.28
IUPAC Name1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)C(C(F)(F)F)C1O
InChIInChI=1S/C37H36F6N6O3/c38-36(39,40)26-21-44-27(20-25(26)35(52)48-16-8-3-9-17-48)47-18-14-22(15-19-47)30-28-29(37(41,42)43)32(50)34(51)45-33(28)49(46-30)31(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-2,4-7,10-13,20-22,29,31-32,50H,3,8-9,14-19H2,(H,45,51)
InChIKeyWWHQCQOJCXKLGA-UHFFFAOYSA-N
XLogP6.90
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.72
LogP ≤ 56.90
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-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]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-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082684) is 1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]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-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]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-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1Nc2c(c(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)C(C(F)(F)F)C1O.
What is the InChIKey of 1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WWHQCQOJCXKLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6N6O3/c38-36(39,40)26-21-44-27(20-25(26)35(52)48-16-8-3-9-17-48)47-18-14-22(15-19-47)30-28-29(37(41,42)43)32(50)34(51)45-33(28)49(46-30)31(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-2,4-7,10-13,20-22,29,31-32,50H,3,8-9,14-19H2,(H,45,51).
What are the key properties of 1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 726.72 g/mol, XLogP of 6.90, 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-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).