4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C26H30N6O2S — CID 146626627

About 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 146626627) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 146626627
• Molecular Formula: C26H30N6O2S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.22
• IUPAC Name: 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4SCC3CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C26H30N6O2S/c1-26(2,33)16-34-22-8-23(25-19(9-27)11-29-31(25)14-22)18-5-6-24(28-10-18)30-12-20-7-21(13-30)32(20)35-15-17-3-4-17/h5-6,8,10-11,14,17,20-21,33H,3-4,7,12-13,15-16H2,1-2H3
• InChIKey: BHRHNVGHJZDTDH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 89.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 146626627) is 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is CC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4SCC3CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is BHRHNVGHJZDTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-26(2,33)16-34-22-8-23(25-19(9-27)11-29-31(25)14-22)18-5-6-24(28-10-18)30-12-20-7-21(13-30)32(20)35-15-17-3-4-17/h5-6,8,10-11,14,17,20-21,33H,3-4,7,12-13,15-16H2,1-2H3.

What are the key properties of 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 490.63 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-(cyclopropylmethylsulfanyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 146626627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).