5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C44H46FN9O4 — CID 174216451

About 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 174216451) has the molecular formula C44H46FN9O4 and a molecular weight of 783.91 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 174216451
• Molecular Formula: C44H46FN9O4
• Molecular Weight: 783.91 g/mol
• Exact Mass: 783.37
• IUPAC Name: 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C44H46FN9O4/c1-26-19-30(9-10-31(26)22-46-42(57)40-51-43(58-52-40)44(2,3)4)39-37-20-32(24-54(37)48-25-47-39)28-7-5-27(6-8-28)23-53-17-15-29(16-18-53)34-12-11-33(21-35(34)45)49-36-13-14-38(55)50-41(36)56/h5-12,19-21,24-25,29,36,49H,13-18,22-23H2,1-4H3,(H,46,57)(H,50,55,56)
• InChIKey: CDKIHJHAHWNNFI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 159.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.91
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 174216451) is 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.

What is the InChIKey of 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is CDKIHJHAHWNNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46FN9O4/c1-26-19-30(9-10-31(26)22-46-42(57)40-51-43(58-52-40)44(2,3)4)39-37-20-32(24-54(37)48-25-47-39)28-7-5-27(6-8-28)23-53-17-15-29(16-18-53)34-12-11-33(21-35(34)45)49-36-13-14-38(55)50-41(36)56/h5-12,19-21,24-25,29,36,49H,13-18,22-23H2,1-4H3,(H,46,57)(H,50,55,56).

What are the key properties of 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 783.91 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 174216451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).