5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C45H45ClFN7O6 — CID 167417684

About 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 167417684) has the molecular formula C45H45ClFN7O6 and a molecular weight of 834.35 g/mol. Its IUPAC name is 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 167417684
• Molecular Formula: C45H45ClFN7O6
• Molecular Weight: 834.35 g/mol
• Exact Mass: 833.31
• IUPAC Name: 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC(C)(C)NC5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C45H45ClFN7O6/c1-43(2,51-25-15-18-52(19-16-25)35-22-29-28(21-31(35)47)39(58)54(40(29)59)34-12-13-36(55)50-37(34)56)17-14-24-8-10-27-33(49-24)23-53(38(27)57)41-44(3,4)42(45(41,5)6)60-26-9-11-32(48-7)30(46)20-26/h8-11,20-22,25,34,41-42,51H,12-13,15-16,18-19,23H2,1-6H3,(H,50,55,56)
• InChIKey: DEXUBXYLKTYEOP-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 145.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.35
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
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-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 167417684) is 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC(C)(C)NC5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is DEXUBXYLKTYEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45ClFN7O6/c1-43(2,51-25-15-18-52(19-16-25)35-22-29-28(21-31(35)47)39(58)54(40(29)59)34-12-13-36(55)50-37(34)56)17-14-24-8-10-27-33(49-24)23-53(38(27)57)41-44(3,4)42(45(41,5)6)60-26-9-11-32(48-7)30(46)20-26/h8-11,20-22,25,34,41-42,51H,12-13,15-16,18-19,23H2,1-6H3,(H,50,55,56).

What are the key properties of 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 834.35 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 167417684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).