N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C44H49F3N8O5 — CID 171767726

About N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767726) has the molecular formula C44H49F3N8O5 and a molecular weight of 826.92 g/mol. Its IUPAC name is N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• PubChem CID: 171767726
• Molecular Formula: C44H49F3N8O5
• Molecular Weight: 826.92 g/mol
• Exact Mass: 826.38
• IUPAC Name: N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CC[C@@H]4CN(c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)C[C@H]4C3)cc21
• InChI: InChI=1S/C44H49F3N8O5/c1-51-37-17-25(6-11-35(37)55(44(51)60)36-12-13-38(56)49-43(36)59)3-2-15-52-16-14-27-22-53(23-29(27)21-52)31-10-7-28-24-54(50-34(28)18-31)30-8-4-26(5-9-30)20-48-42(58)32-19-33(45)41(57)40(47)39(32)46/h6-7,10-11,17-19,24,26-27,29-30,36,57H,2-5,8-9,12-16,20-23H2,1H3,(H,48,58)(H,49,56,59)/t26?,27-,29-,30?,36?/m1/s1
• InChIKey: RELYGXZLUKQCQM-YFYDFPQRSA-N
• XLogP: 5.34
• TPSA: 146.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.92
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The IUPAC name of N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767726) is N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

What is the SMILES notation for N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The canonical SMILES for N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CC[C@@H]4CN(c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)C[C@H]4C3)cc21.

What is the InChIKey of N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The InChIKey is RELYGXZLUKQCQM-YFYDFPQRSA-N. The full InChI is InChI=1S/C44H49F3N8O5/c1-51-37-17-25(6-11-35(37)55(44(51)60)36-12-13-38(56)49-43(36)59)3-2-15-52-16-14-27-22-53(23-29(27)21-52)31-10-7-28-24-54(50-34(28)18-31)30-8-4-26(5-9-30)20-48-42(58)32-19-33(45)41(57)40(47)39(32)46/h6-7,10-11,17-19,24,26-27,29-30,36,57H,2-5,8-9,12-16,20-23H2,1H3,(H,48,58)(H,49,56,59)/t26?,27-,29-,30?,36?/m1/s1.

What are the key properties of N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 826.92 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[(3aR,7aS)-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).