5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

C36H38F2N8O4 — CID 166113592

About 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (PubChem CID 166113592) has the molecular formula C36H38F2N8O4 and a molecular weight of 684.75 g/mol. Its IUPAC name is 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• PubChem CID: 166113592
• Molecular Formula: C36H38F2N8O4
• Molecular Weight: 684.75 g/mol
• Exact Mass: 684.30
• IUPAC Name: 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• SMILES: CN(C(=O)CCC1CCN(c2ccc(C(=O)NC3CCC(=O)NC3=O)nc2)C1)c1ccc2cc(-c3n[nH]c4c3C[C@@H]3C(F)(F)[C@]3(C)C4)[nH]c2c1
• InChI: InChI=1S/C36H38F2N8O4/c1-35-16-28-23(15-29(35)36(35,37)38)32(44-43-28)27-13-20-4-5-21(14-26(20)40-27)45(2)31(48)10-3-19-11-12-46(18-19)22-6-7-24(39-17-22)33(49)41-25-8-9-30(47)42-34(25)50/h4-7,13-14,17,19,25,29,40H,3,8-12,15-16,18H2,1-2H3,(H,41,49)(H,43,44)(H,42,47,50)/t19?,25?,29-,35+/m0/s1
• InChIKey: IXEDSSWXNMDHRW-SAHWZPMUSA-N
• XLogP: 4.13
• TPSA: 156.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.75
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (CID 166113592) is 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is CN(C(=O)CCC1CCN(c2ccc(C(=O)NC3CCC(=O)NC3=O)nc2)C1)c1ccc2cc(-c3n[nH]c4c3C[C@@H]3C(F)(F)[C@]3(C)C4)[nH]c2c1.

What is the InChIKey of 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The InChIKey is IXEDSSWXNMDHRW-SAHWZPMUSA-N. The full InChI is InChI=1S/C36H38F2N8O4/c1-35-16-28-23(15-29(35)36(35,37)38)32(44-43-28)27-13-20-4-5-21(14-26(20)40-27)45(2)31(48)10-3-19-11-12-46(18-19)22-6-7-24(39-17-22)33(49)41-25-8-9-30(47)42-34(25)50/h4-7,13-14,17,19,25,29,40H,3,8-12,15-16,18H2,1-2H3,(H,41,49)(H,43,44)(H,42,47,50)/t19?,25?,29-,35+/m0/s1.

What are the key properties of 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide has a molecular weight of 684.75 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 166113592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).