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

C32H34F3N5O3 — CID 155194857

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

3-[6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194857) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is 3-[6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194857
• Molecular Formula: C32H34F3N5O3
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.26
• IUPAC Name: 3-[6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(CN2CCC(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)(C(F)(F)F)CC2)CCC1
• InChI: InChI=1S/C32H34F3N5O3/c1-30(10-3-11-30)19-38-14-12-31(13-15-38,32(33,34)35)39-18-20(17-36-39)16-21-6-7-24-27-22(21)4-2-5-23(27)29(43)40(24)25-8-9-26(41)37-28(25)42/h2,4-7,17-18,25H,3,8-16,19H2,1H3,(H,37,41,42)
• InChIKey: KAGVUUCZSWCRTD-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	4.94
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-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194857) is 3-[6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)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-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(CN2CCC(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)(C(F)(F)F)CC2)CCC1.

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

The InChIKey is KAGVUUCZSWCRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O3/c1-30(10-3-11-30)19-38-14-12-31(13-15-38,32(33,34)35)39-18-20(17-36-39)16-21-6-7-24-27-22(21)4-2-5-23(27)29(43)40(24)25-8-9-26(41)37-28(25)42/h2,4-7,17-18,25H,3,8-16,19H2,1H3,(H,37,41,42).

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

3-[6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 593.65 g/mol, XLogP of 4.94, 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-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).