3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile

C₂₆H₂₄N₆O — CID 118682260

About 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile

3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile (PubChem CID 118682260) has the molecular formula C₂₆H₂₄N₆O and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile
• PubChem CID: 118682260
• Molecular Formula: C₂₆H₂₄N₆O
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.20
• IUPAC Name: 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile
• SMILES: N#Cc1cccc(CC(=O)N2C3CCC2C(Cn2ncc4cc(-c5cn[nH]c5)ccc42)C3)c1
• InChI: InChI=1S/C26H24N6O/c27-12-18-3-1-2-17(8-18)9-26(33)32-23-5-7-25(32)21(11-23)16-31-24-6-4-19(10-20(24)15-30-31)22-13-28-29-14-22/h1-4,6,8,10,13-15,21,23,25H,5,7,9,11,16H2,(H,28,29)
• InChIKey: KCYPOSIGYCILNC-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 90.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile?

The IUPAC name of 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile (CID 118682260) is 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile.

What is the SMILES notation for 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile?

The canonical SMILES for 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile is N#Cc1cccc(CC(=O)N2C3CCC2C(Cn2ncc4cc(-c5cn[nH]c5)ccc42)C3)c1.

What is the InChIKey of 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile?

The InChIKey is KCYPOSIGYCILNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c27-12-18-3-1-2-17(8-18)9-26(33)32-23-5-7-25(32)21(11-23)16-31-24-6-4-19(10-20(24)15-30-31)22-13-28-29-14-22/h1-4,6,8,10,13-15,21,23,25H,5,7,9,11,16H2,(H,28,29).

What are the key properties of 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile?

3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile is sourced from PubChem (CID 118682260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118682260 — identifiers, structure, computed properties (public domain)

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