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

C62H66F4N10O6 — CID 167627676

About 3-[6-[[1-[(4S)-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-[(4R)-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-[(4S)-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-[(4R)-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 167627676) has the molecular formula C62H66F4N10O6 and a molecular weight of 1123.27 g/mol. Its IUPAC name is 3-[6-[[1-[(4S)-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-[(4R)-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-[(4S)-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-[(4R)-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: 167627676
• Molecular Formula: C62H66F4N10O6
• Molecular Weight: 1123.27 g/mol
• Exact Mass: 1122.51
• IUPAC Name: 3-[6-[[1-[(4S)-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-[(4R)-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(CN2CC[C@@H](n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)C(F)(F)C2)CCC1.CC1(CN2CC[C@H](n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)C(F)(F)C2)CCC1
• InChI: InChI=1S/2C31H33F2N5O3/c2*1-30(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*2,4-7,15-16,24-25H,3,8-14,17-18H2,1H3,(H,35,39,40)/t2*24?,25-/m10/s1
• InChIKey: NIMCVDKQISYMGU-CLVHDDIMSA-N
• XLogP: 8.93
• TPSA: 175.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.27
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[(4S)-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-[(4R)-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-[(4S)-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-[(4R)-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 167627676) is 3-[6-[[1-[(4S)-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-[(4R)-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-[(4S)-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-[(4R)-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-[(4S)-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-[(4R)-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(CN2CC[C@@H](n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)C(F)(F)C2)CCC1.CC1(CN2CC[C@H](n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)C(F)(F)C2)CCC1.

What is the InChIKey of 3-[6-[[1-[(4S)-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-[(4R)-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 NIMCVDKQISYMGU-CLVHDDIMSA-N. The full InChI is InChI=1S/2C31H33F2N5O3/c2*1-30(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*2,4-7,15-16,24-25H,3,8-14,17-18H2,1H3,(H,35,39,40)/t2*24?,25-/m10/s1.

What are the key properties of 3-[6-[[1-[(4S)-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-[(4R)-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-[(4S)-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-[(4R)-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 1123.27 g/mol, XLogP of 8.93, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[(4S)-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-[(4R)-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 167627676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).