N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide

C31H30FN5O4 — CID 166487981

About N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide

N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide (PubChem CID 166487981) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide
• PubChem CID: 166487981
• Molecular Formula: C31H30FN5O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.23
• IUPAC Name: N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide
• SMILES: CC(C)(C)C[C@H](NC(=O)C(=O)Nc1ccc2cc(F)ccc2c1)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C31H30FN5O4/c1-30(2,3)15-25(35-27(39)26(38)34-21-11-9-18-12-20(32)10-8-19(18)13-21)28(40)37-17-31(14-22(37)16-33)23-6-4-5-7-24(23)36-29(31)41/h4-13,22,25H,14-15,17H2,1-3H3,(H,34,38)(H,35,39)(H,36,41)/t22?,25-,31-/m0/s1
• InChIKey: UNBSKRDLFRAZCB-HYKJFAMCSA-N
• XLogP: 3.85
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
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-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide?

The IUPAC name of N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide (CID 166487981) is N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide.

What is the SMILES notation for N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide?

The canonical SMILES for N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide is CC(C)(C)C[C@H](NC(=O)C(=O)Nc1ccc2cc(F)ccc2c1)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide?

The InChIKey is UNBSKRDLFRAZCB-HYKJFAMCSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-30(2,3)15-25(35-27(39)26(38)34-21-11-9-18-12-20(32)10-8-19(18)13-21)28(40)37-17-31(14-22(37)16-33)23-6-4-5-7-24(23)36-29(31)41/h4-13,22,25H,14-15,17H2,1-3H3,(H,34,38)(H,35,39)(H,36,41)/t22?,25-,31-/m0/s1.

What are the key properties of N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide?

N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide has a molecular weight of 555.61 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide is sourced from PubChem (CID 166487981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).