N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide

C52H51F3N8O6 — CID 171767725

About N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide

N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide (PubChem CID 171767725) has the molecular formula C52H51F3N8O6 and a molecular weight of 941.02 g/mol. Its IUPAC name is N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide
• PubChem CID: 171767725
• Molecular Formula: C52H51F3N8O6
• Molecular Weight: 941.02 g/mol
• Exact Mass: 940.39
• IUPAC Name: N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide
• SMILES: COc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4cc5ccc(-c6ccc7c(n6)CN(CCCc6ccc8c(c6)n(C)c(=O)n8C6CCC(=O)NC6=O)C7)cc5n4)CC3)c(F)c2F)cc1
• InChI: InChI=1S/C52H51F3N8O6/c1-60-45-22-30(9-18-43(45)63(52(60)67)44-19-20-46(64)58-51(44)66)4-3-21-61-26-34-12-17-40(57-42(34)28-61)33-10-11-35-27-62(59-41(35)23-33)36-13-5-31(6-14-36)25-56-50(65)38-24-39(53)49(48(55)47(38)54)69-29-32-7-15-37(68-2)16-8-32/h7-12,15-18,22-24,27,31,36,44H,3-6,13-14,19-21,25-26,28-29H2,1-2H3,(H,56,65)(H,58,64,66)
• InChIKey: JAYFKPIYLHUFLR-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 154.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.02
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide?

The IUPAC name of N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide (CID 171767725) is N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide.

What is the SMILES notation for N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide?

The canonical SMILES for N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide is COc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4cc5ccc(-c6ccc7c(n6)CN(CCCc6ccc8c(c6)n(C)c(=O)n8C6CCC(=O)NC6=O)C7)cc5n4)CC3)c(F)c2F)cc1.

What is the InChIKey of N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide?

The InChIKey is JAYFKPIYLHUFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51F3N8O6/c1-60-45-22-30(9-18-43(45)63(52(60)67)44-19-20-46(64)58-51(44)66)4-3-21-61-26-34-12-17-40(57-42(34)28-61)33-10-11-35-27-62(59-41(35)23-33)36-13-5-31(6-14-36)25-56-50(65)38-24-39(53)49(48(55)47(38)54)69-29-32-7-15-37(68-2)16-8-32/h7-12,15-18,22-24,27,31,36,44H,3-6,13-14,19-21,25-26,28-29H2,1-2H3,(H,56,65)(H,58,64,66).

What are the key properties of N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide?

N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide has a molecular weight of 941.02 g/mol, XLogP of 7.84, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzamide is sourced from PubChem (CID 171767725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).