N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide

C30H26FN5O4 — CID 165112197

About N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide (PubChem CID 165112197) has the molecular formula C30H26FN5O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide
• PubChem CID: 165112197
• Molecular Formula: C30H26FN5O4
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.20
• IUPAC Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide
• SMILES: CN(C(=O)C(=O)Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C30H26FN5O4/c1-35(28(39)26(37)33-21-13-11-20(31)12-14-21)25(15-19-7-3-2-4-8-19)27(38)36-18-30(16-22(36)17-32)23-9-5-6-10-24(23)34-29(30)40/h2-14,22,25H,15-16,18H2,1H3,(H,33,37)(H,34,40)/t22-,25-,30-/m0/s1
• InChIKey: NEODQFFDENYPFM-ZSHJDDHQSA-N
• XLogP: 2.85
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

The IUPAC name of N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide (CID 165112197) is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide.

What is the SMILES notation for N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

The canonical SMILES for N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide is CN(C(=O)C(=O)Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

The InChIKey is NEODQFFDENYPFM-ZSHJDDHQSA-N. The full InChI is InChI=1S/C30H26FN5O4/c1-35(28(39)26(37)33-21-13-11-20(31)12-14-21)25(15-19-7-3-2-4-8-19)27(38)36-18-30(16-22(36)17-32)23-9-5-6-10-24(23)34-29(30)40/h2-14,22,25H,15-16,18H2,1H3,(H,33,37)(H,34,40)/t22-,25-,30-/m0/s1.

What are the key properties of N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide has a molecular weight of 539.57 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide is sourced from PubChem (CID 165112197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).