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

C27H27F2N5O4 — CID 165112214

About N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-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-oxohexan-2-yl]-N-(3,4-difluorophenyl)-N'-methyloxamide (PubChem CID 165112214) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-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-oxohexan-2-yl]-N-(3,4-difluorophenyl)-N'-methyloxamide
• PubChem CID: 165112214
• Molecular Formula: C27H27F2N5O4
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.20
• IUPAC Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-N-(3,4-difluorophenyl)-N'-methyloxamide
• SMILES: CCCC[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C27H27F2N5O4/c1-3-4-9-22(33(2)25(37)23(35)31-16-10-11-19(28)20(29)12-16)24(36)34-15-27(13-17(34)14-30)18-7-5-6-8-21(18)32-26(27)38/h5-8,10-12,17,22H,3-4,9,13,15H2,1-2H3,(H,31,35)(H,32,38)/t17-,22-,27-/m0/s1
• InChIKey: JUTNQQPGLZTANC-KVFJWPORSA-N
• XLogP: 2.94
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	2.94
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-oxohexan-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-oxohexan-2-yl]-N-(3,4-difluorophenyl)-N'-methyloxamide (CID 165112214) is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-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-oxohexan-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-oxohexan-2-yl]-N-(3,4-difluorophenyl)-N'-methyloxamide is CCCC[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)Nc1ccc(F)c(F)c1.

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

The InChIKey is JUTNQQPGLZTANC-KVFJWPORSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c1-3-4-9-22(33(2)25(37)23(35)31-16-10-11-19(28)20(29)12-16)24(36)34-15-27(13-17(34)14-30)18-7-5-6-8-21(18)32-26(27)38/h5-8,10-12,17,22H,3-4,9,13,15H2,1-2H3,(H,31,35)(H,32,38)/t17-,22-,27-/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-oxohexan-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-oxohexan-2-yl]-N-(3,4-difluorophenyl)-N'-methyloxamide has a molecular weight of 523.54 g/mol, XLogP of 2.94, 6 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-oxohexan-2-yl]-N-(3,4-difluorophenyl)-N'-methyloxamide is sourced from PubChem (CID 165112214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).