N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

C46H52FN9O5 — CID 166739171

About N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166739171) has the molecular formula C46H52FN9O5 and a molecular weight of 829.98 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166739171
• Molecular Formula: C46H52FN9O5
• Molecular Weight: 829.98 g/mol
• Exact Mass: 829.41
• IUPAC Name: N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
• SMILES: [H]/N=C(\c1ccc([C@@H](C)NC(=O)c2noc(C(C)(C)C)n2)c(C)c1)c1cc(-c2ccc(N3CCN(CCCOc4ccc(C5CCC(=O)NC5=O)c(F)c4)CC3)cc2)cnc1N
• InChI: InChI=1S/C46H52FN9O5/c1-27-23-30(9-13-34(27)28(2)51-44(59)42-53-45(61-54-42)46(3,4)5)40(48)37-24-31(26-50-41(37)49)29-7-10-32(11-8-29)56-20-18-55(19-21-56)17-6-22-60-33-12-14-35(38(47)25-33)36-15-16-39(57)52-43(36)58/h7-14,23-26,28,36,48H,6,15-22H2,1-5H3,(H2,49,50)(H,51,59)(H,52,57,58)/b48-40+/t28-,36?/m1/s1
• InChIKey: IHXFFLOXYQOPDH-UAQYWRLDSA-N
• XLogP: 6.48
• TPSA: 192.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.98
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (CID 166739171) is N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is [H]/N=C(\c1ccc([C@@H](C)NC(=O)c2noc(C(C)(C)C)n2)c(C)c1)c1cc(-c2ccc(N3CCN(CCCOc4ccc(C5CCC(=O)NC5=O)c(F)c4)CC3)cc2)cnc1N.

What is the InChIKey of N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is IHXFFLOXYQOPDH-UAQYWRLDSA-N. The full InChI is InChI=1S/C46H52FN9O5/c1-27-23-30(9-13-34(27)28(2)51-44(59)42-53-45(61-54-42)46(3,4)5)40(48)37-24-31(26-50-41(37)49)29-7-10-32(11-8-29)56-20-18-55(19-21-56)17-6-22-60-33-12-14-35(38(47)25-33)36-15-16-39(57)52-43(36)58/h7-14,23-26,28,36,48H,6,15-22H2,1-5H3,(H2,49,50)(H,51,59)(H,52,57,58)/b48-40+/t28-,36?/m1/s1.

What are the key properties of N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 829.98 g/mol, XLogP of 6.48, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[2-amino-5-[4-[4-[3-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenoxy]propyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]ethyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166739171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).