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-(3,5-difluoro-4-pyridinyl)oxamide

C26H26F2N6O4 — CID 166487796

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-(3,5-difluoro-4-pyridinyl)oxamide

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-(3,5-difluoro-4-pyridinyl)oxamide (PubChem CID 166487796) has the molecular formula C26H26F2N6O4 and a molecular weight of 524.53 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-(3,5-difluoro-4-pyridinyl)oxamide.

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-(3,5-difluoro-4-pyridinyl)oxamide
• PubChem CID: 166487796
• Molecular Formula: C26H26F2N6O4
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.20
• 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-(3,5-difluoro-4-pyridinyl)oxamide
• SMILES: CC(C)(C)C[C@H](NC(=O)C(=O)Nc1c(F)cncc1F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C26H26F2N6O4/c1-25(2,3)9-19(31-21(35)22(36)33-20-16(27)11-30-12-17(20)28)23(37)34-13-26(8-14(34)10-29)15-6-4-5-7-18(15)32-24(26)38/h4-7,11-12,14,19H,8-9,13H2,1-3H3,(H,31,35)(H,32,38)(H,30,33,36)/t14-,19-,26-/m0/s1
• InChIKey: XOYUBXHKEJPULN-DEEXRXHISA-N
• XLogP: 2.23
• TPSA: 144.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3,5-difluoro-4-pyridinyl)oxamide?

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-(3,5-difluoro-4-pyridinyl)oxamide (CID 166487796) 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-(3,5-difluoro-4-pyridinyl)oxamide.

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-(3,5-difluoro-4-pyridinyl)oxamide?

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-(3,5-difluoro-4-pyridinyl)oxamide is CC(C)(C)C[C@H](NC(=O)C(=O)Nc1c(F)cncc1F)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-(3,5-difluoro-4-pyridinyl)oxamide?

The InChIKey is XOYUBXHKEJPULN-DEEXRXHISA-N. The full InChI is InChI=1S/C26H26F2N6O4/c1-25(2,3)9-19(31-21(35)22(36)33-20-16(27)11-30-12-17(20)28)23(37)34-13-26(8-14(34)10-29)15-6-4-5-7-18(15)32-24(26)38/h4-7,11-12,14,19H,8-9,13H2,1-3H3,(H,31,35)(H,32,38)(H,30,33,36)/t14-,19-,26-/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-(3,5-difluoro-4-pyridinyl)oxamide?

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-(3,5-difluoro-4-pyridinyl)oxamide has a molecular weight of 524.53 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3,5-difluoro-4-pyridinyl)oxamide is sourced from PubChem (CID 166487796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).