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

C31H30F3N5O5 — CID 155195345

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

3-[6-[[1-[4-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155195345) has the molecular formula C31H30F3N5O5 and a molecular weight of 609.61 g/mol. Its IUPAC name is 3-[6-[[1-[4-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]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-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155195345
• Molecular Formula: C31H30F3N5O5
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.22
• IUPAC Name: 3-[6-[[1-[4-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6(CO)CCN(C(=O)C7(C(F)(F)F)CC7)CC6)c5)ccc2c34)C(=O)N1
• InChI: InChI=1S/C31H30F3N5O5/c32-31(33,34)30(8-9-30)28(44)37-12-10-29(17-40,11-13-37)38-16-18(15-35-38)14-19-4-5-22-25-20(19)2-1-3-21(25)27(43)39(22)23-6-7-24(41)36-26(23)42/h1-5,15-16,23,40H,6-14,17H2,(H,36,41,42)
• InChIKey: PISOTCSBBHVOOZ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
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-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]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-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155195345) is 3-[6-[[1-[4-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]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-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]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-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6(CO)CCN(C(=O)C7(C(F)(F)F)CC7)CC6)c5)ccc2c34)C(=O)N1.

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

The InChIKey is PISOTCSBBHVOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O5/c32-31(33,34)30(8-9-30)28(44)37-12-10-29(17-40,11-13-37)38-16-18(15-35-38)14-19-4-5-22-25-20(19)2-1-3-21(25)27(43)39(22)23-6-7-24(41)36-26(23)42/h1-5,15-16,23,40H,6-14,17H2,(H,36,41,42).

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

3-[6-[[1-[4-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 609.61 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[4-(hydroxymethyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155195345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).