3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C32H32F3N5O4 — CID 155207842

About 3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155207842) has the molecular formula C32H32F3N5O4 and a molecular weight of 607.63 g/mol. Its IUPAC name is 3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155207842
• Molecular Formula: C32H32F3N5O4
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.24
• IUPAC Name: 3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C2(C(F)(F)F)CCC2)CC1
• InChI: InChI=1S/C32H32F3N5O4/c1-30(12-14-38(15-13-30)29(44)31(10-3-11-31)32(33,34)35)39-18-19(17-36-39)16-20-6-7-23-26-21(20)4-2-5-22(26)28(43)40(23)24-8-9-25(41)37-27(24)42/h2,4-7,17-18,24H,3,8-16H2,1H3,(H,37,41,42)
• InChIKey: XGPONQRSHMLDJG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	4.46
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-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155207842) is 3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-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-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C2(C(F)(F)F)CCC2)CC1.

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

The InChIKey is XGPONQRSHMLDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O4/c1-30(12-14-38(15-13-30)29(44)31(10-3-11-31)32(33,34)35)39-18-19(17-36-39)16-20-6-7-23-26-21(20)4-2-5-22(26)28(43)40(23)24-8-9-25(41)37-27(24)42/h2,4-7,17-18,24H,3,8-16H2,1H3,(H,37,41,42).

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

3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 607.63 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[4-methyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155207842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).