3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C29H28F3N5O5 — CID 155194896

About 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 155194896) has the molecular formula C29H28F3N5O5 and a molecular weight of 583.57 g/mol. Its IUPAC name is 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 155194896
• Molecular Formula: C29H28F3N5O5
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.20
• IUPAC Name: 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCNC7(CC7)C6)c5)ccc2c34)C(=O)N1
• InChI: InChI=1S/C27H27N5O3.C2HF3O2/c33-23-7-6-22(25(34)30-23)32-21-5-4-17(19-2-1-3-20(24(19)21)26(32)35)12-16-14-29-31(15-16)18-8-11-28-27(13-18)9-10-27;3-2(4,5)1(6)7/h1-5,14-15,18,22,28H,6-13H2,(H,30,33,34);(H,6,7)
• InChIKey: WUYXJENORHMEFG-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 133.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 155194896) is 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCNC7(CC7)C6)c5)ccc2c34)C(=O)N1.

What is the InChIKey of 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is WUYXJENORHMEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3.C2HF3O2/c33-23-7-6-22(25(34)30-23)32-21-5-4-17(19-2-1-3-20(24(19)21)26(32)35)12-16-14-29-31(15-16)18-8-11-28-27(13-18)9-10-27;3-2(4,5)1(6)7/h1-5,14-15,18,22,28H,6-13H2,(H,30,33,34);(H,6,7).

What are the key properties of 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 583.57 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-(4-azaspiro[2.5]octan-7-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155194896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).