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

C30H25F2N5O4 — CID 165112212

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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-N'-methyloxamide (PubChem CID 165112212) has the molecular formula C30H25F2N5O4 and a molecular weight of 557.56 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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-N'-methyloxamide
• PubChem CID: 165112212
• Molecular Formula: C30H25F2N5O4
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.19
• 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-(3,4-difluorophenyl)-N'-methyloxamide
• SMILES: CN(C(=O)C(=O)Nc1ccc(F)c(F)c1)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C30H25F2N5O4/c1-36(28(40)26(38)34-19-11-12-22(31)23(32)14-19)25(13-18-7-3-2-4-8-18)27(39)37-17-30(15-20(37)16-33)21-9-5-6-10-24(21)35-29(30)41/h2-12,14,20,25H,13,15,17H2,1H3,(H,34,38)(H,35,41)/t20-,25-,30-/m0/s1
• InChIKey: BSQNBKLXQGDSGZ-QIAHQPDOSA-N
• XLogP: 2.99
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	2.99
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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-N'-methyloxamide (CID 165112212) 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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-N'-methyloxamide is CN(C(=O)C(=O)Nc1ccc(F)c(F)c1)[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-(3,4-difluorophenyl)-N'-methyloxamide?

The InChIKey is BSQNBKLXQGDSGZ-QIAHQPDOSA-N. The full InChI is InChI=1S/C30H25F2N5O4/c1-36(28(40)26(38)34-19-11-12-22(31)23(32)14-19)25(13-18-7-3-2-4-8-18)27(39)37-17-30(15-20(37)16-33)21-9-5-6-10-24(21)35-29(30)41/h2-12,14,20,25H,13,15,17H2,1H3,(H,34,38)(H,35,41)/t20-,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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-N'-methyloxamide has a molecular weight of 557.56 g/mol, XLogP of 2.99, 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-(3,4-difluorophenyl)-N'-methyloxamide is sourced from PubChem (CID 165112212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).