3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C31H34FN5O4 — CID 155208180

About 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155208180) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155208180
• Molecular Formula: C31H34FN5O4
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.26
• IUPAC Name: 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC(C)(CF)C(=O)N1CCC(C)(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1
• InChI: InChI=1S/C31H34FN5O4/c1-30(2,18-32)29(41)35-13-11-31(3,12-14-35)36-17-19(16-33-36)15-20-7-8-23-26-21(20)5-4-6-22(26)28(40)37(23)24-9-10-25(38)34-27(24)39/h4-8,16-17,24H,9-15,18H2,1-3H3,(H,34,38,39)
• InChIKey: UDOMNMAXPPUFOA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155208180) is 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC(C)(CF)C(=O)N1CCC(C)(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.

What is the InChIKey of 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is UDOMNMAXPPUFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-30(2,18-32)29(41)35-13-11-31(3,12-14-35)36-17-19(16-33-36)15-20-7-8-23-26-21(20)5-4-6-22(26)28(40)37(23)24-9-10-25(38)34-27(24)39/h4-8,16-17,24H,9-15,18H2,1-3H3,(H,34,38,39).

What are the key properties of 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 559.64 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[1-(3-fluoro-2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155208180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).