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

C39H35F6N5O4 — CID 163608330

IUPAC(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-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)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C39H35F6N5O4/c40-38(41,42)28-21-46-29(20-27(28)37(53)54-22-23-10-4-1-5-11-23)49-18-16-24(17-19-49)32-30-31(39(43,44)45)34(51)36(52)47-35(30)50(48-32)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,20-21,24,31,33-34,37,51,53H,16-19,22H2,(H,47,52)/t31-,34-,37?/m1/s1
InChIKeyHDSYDZHNIARTHG-YFOYEFIFSA-N
MW751.73 g/mol
LogP7.49
Rot. Bonds9

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

(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 163608330) has the molecular formula C39H35F6N5O4 and a molecular weight of 751.73 g/mol. Its IUPAC name is (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID163608330
Molecular FormulaC39H35F6N5O4
Molecular Weight751.73 g/mol
Exact Mass751.26
IUPAC Name(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-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)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C39H35F6N5O4/c40-38(41,42)28-21-46-29(20-27(28)37(53)54-22-23-10-4-1-5-11-23)49-18-16-24(17-19-49)32-30-31(39(43,44)45)34(51)36(52)47-35(30)50(48-32)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,20-21,24,31,33-34,37,51,53H,16-19,22H2,(H,47,52)/t31-,34-,37?/m1/s1
InChIKeyHDSYDZHNIARTHG-YFOYEFIFSA-N
XLogP7.49
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.73
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 163608330) is (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-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 (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-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)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O.
What is the InChIKey of (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is HDSYDZHNIARTHG-YFOYEFIFSA-N. The full InChI is InChI=1S/C39H35F6N5O4/c40-38(41,42)28-21-46-29(20-27(28)37(53)54-22-23-10-4-1-5-11-23)49-18-16-24(17-19-49)32-30-31(39(43,44)45)34(51)36(52)47-35(30)50(48-32)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,20-21,24,31,33-34,37,51,53H,16-19,22H2,(H,47,52)/t31-,34-,37?/m1/s1.
What are the key properties of (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-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 751.73 g/mol, XLogP of 7.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-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 163608330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).