4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H31N5O3 — CID 134434601

IUPAC4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC(C)(O)COc1cc(-c2ccc(N3CCC(O)(Cc4ccccc4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H31N5O3/c1-28(2,35)20-37-24-14-25(27-23(16-30)18-32-34(27)19-24)22-8-9-26(31-17-22)33-12-10-29(36,11-13-33)15-21-6-4-3-5-7-21/h3-9,14,17-19,35-36H,10-13,15,20H2,1-2H3
InChIKeyFALSMBKLIVBJCY-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.99
Rot. Bonds7

About 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134434601) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134434601
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC(C)(O)COc1cc(-c2ccc(N3CCC(O)(Cc4ccccc4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H31N5O3/c1-28(2,35)20-37-24-14-25(27-23(16-30)18-32-34(27)19-24)22-8-9-26(31-17-22)33-12-10-29(36,11-13-33)15-21-6-4-3-5-7-21/h3-9,14,17-19,35-36H,10-13,15,20H2,1-2H3
InChIKeyFALSMBKLIVBJCY-UHFFFAOYSA-N
XLogP3.99
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134434601) is 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is CC(C)(O)COc1cc(-c2ccc(N3CCC(O)(Cc4ccccc4)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is FALSMBKLIVBJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-28(2,35)20-37-24-14-25(27-23(16-30)18-32-34(27)19-24)22-8-9-26(31-17-22)33-12-10-29(36,11-13-33)15-21-6-4-3-5-7-21/h3-9,14,17-19,35-36H,10-13,15,20H2,1-2H3.
What are the key properties of 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 497.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-benzyl-4-hydroxypiperidin-1-yl)-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134434601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).