[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C₅₄H₆₀FN₁₁O₇ — CID 163221798

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221798) has the molecular formula C₅₄H₆₀FN₁₁O₇ and a molecular weight of 994.14 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221798
• Molecular Formula: C₅₄H₆₀FN₁₁O₇
• Molecular Weight: 994.14 g/mol
• Exact Mass: 993.47
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: Nc1ncc(-c2cnn(C3CCN(C4CC5(CCN(CC6CCN(C(=O)c7cccc(C(=O)NC8CCC(=O)NC8=O)c7)CC6)CC5)C4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C54H60FN11O7/c55-39-9-11-40(12-10-39)59-51(70)47(35-5-2-1-3-6-35)73-53(72)46-48(56)57-31-44(60-46)38-30-58-66(33-38)41-17-23-64(24-18-41)42-28-54(29-42)19-25-63(26-20-54)32-34-15-21-65(22-16-34)52(71)37-8-4-7-36(27-37)49(68)61-43-13-14-45(67)62-50(43)69/h1-12,27,30-31,33-34,41-43,47H,13-26,28-29,32H2,(H2,56,57)(H,59,70)(H,61,68)(H,62,67,69)/t43?,47-/m1/s1
• InChIKey: KSUAXJQXLUQZTO-MNZDJOSWSA-N
• XLogP: 5.57
• TPSA: 227.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.14
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221798) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(C4CC5(CCN(CC6CCN(C(=O)c7cccc(C(=O)NC8CCC(=O)NC8=O)c7)CC6)CC5)C4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.

What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The InChIKey is KSUAXJQXLUQZTO-MNZDJOSWSA-N. The full InChI is InChI=1S/C54H60FN11O7/c55-39-9-11-40(12-10-39)59-51(70)47(35-5-2-1-3-6-35)73-53(72)46-48(56)57-31-44(60-46)38-30-58-66(33-38)41-17-23-64(24-18-41)42-28-54(29-42)19-25-63(26-20-54)32-34-15-21-65(22-16-34)52(71)37-8-4-7-36(27-37)49(68)61-43-13-14-45(67)62-50(43)69/h1-12,27,30-31,33-34,41-43,47H,13-26,28-29,32H2,(H2,56,57)(H,59,70)(H,61,68)(H,62,67,69)/t43?,47-/m1/s1.

What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 994.14 g/mol, XLogP of 5.57, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163221798 — identifiers, structure, computed properties (public domain)

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