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

C31H33F2N5O3 — CID 155194891

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

3-[6-[[1-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194891) has the molecular formula C31H33F2N5O3 and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-[6-[[1-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194891
• Molecular Formula: C31H33F2N5O3
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.26
• IUPAC Name: 3-[6-[[1-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]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)C2)CCC1
• InChI: InChI=1S/C31H33F2N5O3/c1-30(11-3-12-30)17-36-13-10-25(31(32,33)18-36)37-16-19(15-34-37)14-20-6-7-23-27-21(20)4-2-5-22(27)29(41)38(23)24-8-9-26(39)35-28(24)40/h2,4-7,15-16,24-25H,3,8-14,17-18H2,1H3,(H,35,39,40)
• InChIKey: OUEPSXYEBMQNRH-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 87.54 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	561.63
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-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194891) is 3-[6-[[1-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]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-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]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)C2)CCC1.

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

The InChIKey is OUEPSXYEBMQNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3/c1-30(11-3-12-30)17-36-13-10-25(31(32,33)18-36)37-16-19(15-34-37)14-20-6-7-23-27-21(20)4-2-5-22(27)29(41)38(23)24-8-9-26(39)35-28(24)40/h2,4-7,15-16,24-25H,3,8-14,17-18H2,1H3,(H,35,39,40).

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

3-[6-[[1-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 561.63 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[3,3-difluoro-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).