4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C34H31N9 — CID 167049648

About 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167049648) has the molecular formula C34H31N9 and a molecular weight of 565.69 g/mol. Its IUPAC name is 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 167049648
• Molecular Formula: C34H31N9
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.27
• IUPAC Name: 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C#Cc1ccc(/C=C(\C)C(C)N2C3CC2CN(c2ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn2)C3)nc1
• InChI: InChI=1S/C34H31N9/c1-5-24-6-8-29(36-14-24)10-22(2)23(3)43-30-12-31(43)21-41(20-30)33-9-7-25(15-37-33)32-11-26(28-17-38-40(4)18-28)19-42-34(32)27(13-35)16-39-42/h1,6-11,14-19,23,30-31H,12,20-21H2,2-4H3/b22-10+
• InChIKey: QGXRGKMEOISQGI-LSHDLFTRSA-N
• XLogP: 4.80
• TPSA: 91.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
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-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167049648) is 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is C#Cc1ccc(/C=C(\C)C(C)N2C3CC2CN(c2ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn2)C3)nc1.

What is the InChIKey of 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is QGXRGKMEOISQGI-LSHDLFTRSA-N. The full InChI is InChI=1S/C34H31N9/c1-5-24-6-8-29(36-14-24)10-22(2)23(3)43-30-12-31(43)21-41(20-30)33-9-7-25(15-37-33)32-11-26(28-17-38-40(4)18-28)19-42-34(32)27(13-35)16-39-42/h1,6-11,14-19,23,30-31H,12,20-21H2,2-4H3/b22-10+.

What are the key properties of 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 565.69 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(E)-4-(5-ethynyl-2-pyridinyl)-3-methylbut-3-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167049648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).