4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile

C28H28ClN5O3 — CID 134435369

IUPAC4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile
SMILESCC(C)(O)COc1cc(-c2ccc(N3CCC(Oc4ccc(C#N)cc4)CC3)nc2)c2c(Cl)cnn2c1
InChIInChI=1S/C28H28ClN5O3/c1-28(2,35)18-36-23-13-24(27-25(29)16-32-34(27)17-23)20-5-8-26(31-15-20)33-11-9-22(10-12-33)37-21-6-3-19(14-30)4-7-21/h3-8,13,15-17,22,35H,9-12,18H2,1-2H3
InChIKeyGAFTZEZZUXTWCD-UHFFFAOYSA-N
MW518.02 g/mol
LogP5.12
Rot. Bonds7

About 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile

4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 134435369) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile
PubChem CID134435369
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC Name4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile
SMILESCC(C)(O)COc1cc(-c2ccc(N3CCC(Oc4ccc(C#N)cc4)CC3)nc2)c2c(Cl)cnn2c1
InChIInChI=1S/C28H28ClN5O3/c1-28(2,35)18-36-23-13-24(27-25(29)16-32-34(27)17-23)20-5-8-26(31-15-20)33-11-9-22(10-12-33)37-21-6-3-19(14-30)4-7-21/h3-8,13,15-17,22,35H,9-12,18H2,1-2H3
InChIKeyGAFTZEZZUXTWCD-UHFFFAOYSA-N
XLogP5.12
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile (CID 134435369) is 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile is CC(C)(O)COc1cc(-c2ccc(N3CCC(Oc4ccc(C#N)cc4)CC3)nc2)c2c(Cl)cnn2c1.
What is the InChIKey of 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is GAFTZEZZUXTWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-28(2,35)18-36-23-13-24(27-25(29)16-32-34(27)17-23)20-5-8-26(31-15-20)33-11-9-22(10-12-33)37-21-6-3-19(14-30)4-7-21/h3-8,13,15-17,22,35H,9-12,18H2,1-2H3.
What are the key properties of 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile?
4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 518.02 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[3-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 134435369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).