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

C32H29N7O2 — CID 164737629

About 4-[6-[6-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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 164737629) has the molecular formula C32H29N7O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[6-[6-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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: 164737629
• Molecular Formula: C32H29N7O2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.24
• IUPAC Name: 4-[6-[6-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C#Cc1ccc(C#CCN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)nc1
• InChI: InChI=1S/C32H29N7O2/c1-4-22-7-9-25(34-15-22)6-5-11-38-26-12-27(38)19-37(18-26)30-10-8-23(16-35-30)29-13-28(41-21-32(2,3)40)20-39-31(29)24(14-33)17-36-39/h1,7-10,13,15-17,20,26-27,40H,11-12,18-19,21H2,2-3H3
• InChIKey: QMXQRQFPHLKVPC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 102.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 164737629) is 4-[6-[6-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is C#Cc1ccc(C#CCN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)nc1.

What is the InChIKey of 4-[6-[6-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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 QMXQRQFPHLKVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2/c1-4-22-7-9-25(34-15-22)6-5-11-38-26-12-27(38)19-37(18-26)30-10-8-23(16-35-30)29-13-28(41-21-32(2,3)40)20-39-31(29)24(14-33)17-36-39/h1,7-10,13,15-17,20,26-27,40H,11-12,18-19,21H2,2-3H3.

What are the key properties of 4-[6-[6-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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 543.63 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[3-(5-ethynyl-2-pyridinyl)prop-2-ynyl]-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 164737629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).