2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C44H47ClFN9O6 — CID 177076929

About 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 177076929) has the molecular formula C44H47ClFN9O6 and a molecular weight of 852.37 g/mol. Its IUPAC name is 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 177076929
• Molecular Formula: C44H47ClFN9O6
• Molecular Weight: 852.37 g/mol
• Exact Mass: 851.33
• IUPAC Name: 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cnc2C1=O
• InChI: InChI=1S/C44H47ClFN9O6/c1-43(2)41(44(3,4)42(43)61-26-6-5-25(20-47)29(45)17-26)54-23-31-36(40(54)60)48-21-34(49-31)53-11-9-24(10-12-53)22-51-13-15-52(16-14-51)33-19-28-27(18-30(33)46)38(58)55(39(28)59)32-7-8-35(56)50-37(32)57/h5-6,17-19,21,24,32,41-42H,7-16,22-23H2,1-4H3,(H,50,56,57)
• InChIKey: DIBQVCHJERRLLI-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 172.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.37
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 177076929) is 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cnc2C1=O.

What is the InChIKey of 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The InChIKey is DIBQVCHJERRLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClFN9O6/c1-43(2)41(44(3,4)42(43)61-26-6-5-25(20-47)29(45)17-26)54-23-31-36(40(54)60)48-21-34(49-31)53-11-9-24(10-12-53)22-51-13-15-52(16-14-51)33-19-28-27(18-30(33)46)38(58)55(39(28)59)32-7-8-35(56)50-37(32)57/h5-6,17-19,21,24,32,41-42H,7-16,22-23H2,1-4H3,(H,50,56,57).

What are the key properties of 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 852.37 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 177076929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).