2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C44H37ClFN7O6 — CID 155212222

About 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 155212222) has the molecular formula C44H37ClFN7O6 and a molecular weight of 814.27 g/mol. Its IUPAC name is 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 155212222
• Molecular Formula: C44H37ClFN7O6
• Molecular Weight: 814.27 g/mol
• Exact Mass: 813.25
• IUPAC Name: 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2cc(C#Cc3cnn(C4CN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)ccc2C1=O
• InChI: InChI=1S/C44H37ClFN7O6/c1-43(2)41(44(3,4)42(43)59-28-9-8-25(17-47)32(45)14-28)51-20-26-13-23(7-10-29(26)38(51)56)5-6-24-18-48-52(19-24)27-21-50(22-27)35-16-31-30(15-33(35)46)39(57)53(40(31)58)34-11-12-36(54)49-37(34)55/h7-10,13-16,18-19,27,34,41-42H,11-12,20-22H2,1-4H3,(H,49,54,55)
• InChIKey: LFEFSULPHNXCAC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 157.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.27
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 155212222) is 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2cc(C#Cc3cnn(C4CN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)ccc2C1=O.

What is the InChIKey of 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The InChIKey is LFEFSULPHNXCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37ClFN7O6/c1-43(2)41(44(3,4)42(43)59-28-9-8-25(17-47)32(45)14-28)51-20-26-13-23(7-10-29(26)38(51)56)5-6-24-18-48-52(19-24)27-21-50(22-27)35-16-31-30(15-33(35)46)39(57)53(40(31)58)34-11-12-36(54)49-37(34)55/h7-10,13-16,18-19,27,34,41-42H,11-12,20-22H2,1-4H3,(H,49,54,55).

What are the key properties of 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 814.27 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]pyrazol-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 155212222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).