N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione

C43H49F2N9O5 — CID 166113659

About N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione

N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione (PubChem CID 166113659) has the molecular formula C43H49F2N9O5 and a molecular weight of 809.92 g/mol. Its IUPAC name is N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione.

Molecular Properties

• Compound Name: N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione
• PubChem CID: 166113659
• Molecular Formula: C43H49F2N9O5
• Molecular Weight: 809.92 g/mol
• Exact Mass: 809.38
• IUPAC Name: N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione
• SMILES: CC(C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1)N1CCN(C)CC1.O=C1CCC(N2C(=O)c3ccc(N4CCCC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H32F2N6O.C17H17N3O4/c1-15(34-9-7-32(3)8-10-34)24(35)33(4)17-6-5-16-11-20(29-19(16)12-17)23-18-13-22-25(2,26(22,27)28)14-21(18)30-31-23;21-14-6-5-13(15(22)18-14)20-16(23)11-4-3-10(9-12(11)17(20)24)19-7-1-2-8-19/h5-6,11-12,15,22,29H,7-10,13-14H2,1-4H3,(H,30,31);3-4,9,13H,1-2,5-8H2,(H,18,21,22)
• InChIKey: NKJKALOKBWKYAN-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 158.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.92
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione?

The IUPAC name of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione (CID 166113659) is N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione.

What is the SMILES notation for N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione?

The canonical SMILES for N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione is CC(C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1)N1CCN(C)CC1.O=C1CCC(N2C(=O)c3ccc(N4CCCC4)cc3C2=O)C(=O)N1.

What is the InChIKey of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione?

The InChIKey is NKJKALOKBWKYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O.C17H17N3O4/c1-15(34-9-7-32(3)8-10-34)24(35)33(4)17-6-5-16-11-20(29-19(16)12-17)23-18-13-22-25(2,26(22,27)28)14-21(18)30-31-23;21-14-6-5-13(15(22)18-14)20-16(23)11-4-3-10(9-12(11)17(20)24)19-7-1-2-8-19/h5-6,11-12,15,22,29H,7-10,13-14H2,1-4H3,(H,30,31);3-4,9,13H,1-2,5-8H2,(H,18,21,22).

What are the key properties of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione?

N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione has a molecular weight of 809.92 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(4-methylpiperazin-1-yl)propanamide;2-(2,6-dioxopiperidin-3-yl)-5-pyrrolidin-1-ylisoindole-1,3-dione is sourced from PubChem (CID 166113659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).