5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H39ClFN7O6 — CID 169022833

About 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169022833) has the molecular formula C43H39ClFN7O6 and a molecular weight of 804.28 g/mol. Its IUPAC name is 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169022833
• Molecular Formula: C43H39ClFN7O6
• Molecular Weight: 804.28 g/mol
• Exact Mass: 803.26
• IUPAC Name: 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4c(ncc(C#CC5CN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)c4F)C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C43H39ClFN7O6/c1-42(2)40(43(3,4)41(42)58-26-9-11-31(46-5)30(44)15-26)51-21-29-34(45)23(16-47-35(29)39(51)57)7-6-22-17-49(18-22)25-19-50(20-25)24-8-10-27-28(14-24)38(56)52(37(27)55)32-12-13-33(53)48-36(32)54/h8-11,14-16,22,25,32,40-41H,12-13,17-21H2,1-4H3,(H,48,53,54)
• InChIKey: ATTDFDINXGBXEQ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 136.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.28
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169022833) is 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4c(ncc(C#CC5CN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)c4F)C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ATTDFDINXGBXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39ClFN7O6/c1-42(2)40(43(3,4)41(42)58-26-9-11-31(46-5)30(44)15-26)51-21-29-34(45)23(16-47-35(29)39(51)57)7-6-22-17-49(18-22)25-19-50(20-25)24-8-10-27-28(14-24)38(56)52(37(27)55)32-12-13-33(53)48-36(32)54/h8-11,14-16,22,25,32,40-41H,12-13,17-21H2,1-4H3,(H,48,53,54).

What are the key properties of 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 804.28 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169022833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).