4-[6-[6-(3-ethynylbenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H24N8O — CID 146660370

About 4-[6-[6-(3-ethynylbenzoyl)-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-(3-ethynylbenzoyl)-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 146660370) has the molecular formula C31H24N8O and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-[6-[6-(3-ethynylbenzoyl)-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-(3-ethynylbenzoyl)-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: 146660370
• Molecular Formula: C31H24N8O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.21
• IUPAC Name: 4-[6-[6-(3-ethynylbenzoyl)-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#Cc1cccc(C(=O)N2C3CC2CN(c2ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn2)C3)c1
• InChI: InChI=1S/C31H24N8O/c1-3-20-5-4-6-21(9-20)31(40)39-26-11-27(39)19-37(18-26)29-8-7-22(13-33-29)28-10-23(25-15-34-36(2)16-25)17-38-30(28)24(12-32)14-35-38/h1,4-10,13-17,26-27H,11,18-19H2,2H3
• InChIKey: HWQUGBYFQHKSDQ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 95.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-ethynylbenzoyl)-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-(3-ethynylbenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 146660370) is 4-[6-[6-(3-ethynylbenzoyl)-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-(3-ethynylbenzoyl)-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-(3-ethynylbenzoyl)-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#Cc1cccc(C(=O)N2C3CC2CN(c2ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn2)C3)c1.

What is the InChIKey of 4-[6-[6-(3-ethynylbenzoyl)-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 HWQUGBYFQHKSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N8O/c1-3-20-5-4-6-21(9-20)31(40)39-26-11-27(39)19-37(18-26)29-8-7-22(13-33-29)28-10-23(25-15-34-36(2)16-25)17-38-30(28)24(12-32)14-35-38/h1,4-10,13-17,26-27H,11,18-19H2,2H3.

What are the key properties of 4-[6-[6-(3-ethynylbenzoyl)-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-(3-ethynylbenzoyl)-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 524.59 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-(3-ethynylbenzoyl)-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 146660370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).