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

C28H30FN5O4 — CID 165112190

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

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide (PubChem CID 165112190) 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]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide
• PubChem CID: 165112190
• 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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide
• SMILES: CN(C(=O)C(=O)Nc1ccc(F)cc1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C28H30FN5O4/c1-27(2,3)14-22(33(4)25(37)23(35)31-18-11-9-17(29)10-12-18)24(36)34-16-28(13-19(34)15-30)20-7-5-6-8-21(20)32-26(28)38/h5-12,19,22H,13-14,16H2,1-4H3,(H,31,35)(H,32,38)/t19-,22-,28-/m0/s1
• InChIKey: BITRTLZCUVIHSG-FGJOCGMUSA-N
• XLogP: 3.04
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.04
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]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide (CID 165112190) is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide is CN(C(=O)C(=O)Nc1ccc(F)cc1)[C@@H](CC(C)(C)C)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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

The InChIKey is BITRTLZCUVIHSG-FGJOCGMUSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-27(2,3)14-22(33(4)25(37)23(35)31-18-11-9-17(29)10-12-18)24(36)34-16-28(13-19(34)15-30)20-7-5-6-8-21(20)32-26(28)38/h5-12,19,22H,13-14,16H2,1-4H3,(H,31,35)(H,32,38)/t19-,22-,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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide has a molecular weight of 519.58 g/mol, XLogP of 3.04, 4 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]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide is sourced from PubChem (CID 165112190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).