6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C32H26F6N6O2 — CID 137082613

IUPAC6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(O)C(=O)N4)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H26F6N6O2/c33-31(34,35)22-15-23(40-17-21(22)16-39)43-13-11-18(12-14-43)26-24-25(32(36,37)38)28(45)30(46)41-29(24)44(42-26)27(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,17-18,25,27-28,45H,11-14H2,(H,41,46)
InChIKeyFXAOUYWNAJLPQR-UHFFFAOYSA-N
MW640.59 g/mol
LogP6.15
Rot. Bonds5

About 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 137082613) has the molecular formula C32H26F6N6O2 and a molecular weight of 640.59 g/mol. Its IUPAC name is 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID137082613
Molecular FormulaC32H26F6N6O2
Molecular Weight640.59 g/mol
Exact Mass640.20
IUPAC Name6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(O)C(=O)N4)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H26F6N6O2/c33-31(34,35)22-15-23(40-17-21(22)16-39)43-13-11-18(12-14-43)26-24-25(32(36,37)38)28(45)30(46)41-29(24)44(42-26)27(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,17-18,25,27-28,45H,11-14H2,(H,41,46)
InChIKeyFXAOUYWNAJLPQR-UHFFFAOYSA-N
XLogP6.15
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 137082613) is 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1cnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)C(O)C(=O)N4)CC2)cc1C(F)(F)F.
What is the InChIKey of 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is FXAOUYWNAJLPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6N6O2/c33-31(34,35)22-15-23(40-17-21(22)16-39)43-13-11-18(12-14-43)26-24-25(32(36,37)38)28(45)30(46)41-29(24)44(42-26)27(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,17-18,25,27-28,45H,11-14H2,(H,41,46).
What are the key properties of 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 640.59 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 137082613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).