N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide

C28H30FN5O4 — CID 165112179

About N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide (PubChem CID 165112179) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide
• PubChem CID: 165112179
• Molecular Formula: C28H30FN5O4
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.23
• IUPAC Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide
• SMILES: CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)N(C)c1ccc(F)cc1
• InChI: InChI=1S/C28H30FN5O4/c1-17(2)13-23(33(4)26(37)25(36)32(3)19-11-9-18(29)10-12-19)24(35)34-16-28(14-20(34)15-30)21-7-5-6-8-22(21)31-27(28)38/h5-12,17,20,23H,13-14,16H2,1-4H3,(H,31,38)/t20-,23-,28-/m0/s1
• InChIKey: AICFCCSSNIMLAQ-GTFGCAHESA-N
• XLogP: 2.68
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
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]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide?

The IUPAC name of N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide (CID 165112179) is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide.

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

The canonical SMILES for N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)N(C)c1ccc(F)cc1.

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

The InChIKey is AICFCCSSNIMLAQ-GTFGCAHESA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-17(2)13-23(33(4)26(37)25(36)32(3)19-11-9-18(29)10-12-19)24(35)34-16-28(14-20(34)15-30)21-7-5-6-8-22(21)31-27(28)38/h5-12,17,20,23H,13-14,16H2,1-4H3,(H,31,38)/t20-,23-,28-/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]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide?

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide has a molecular weight of 519.58 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 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]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide is sourced from PubChem (CID 165112179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).