N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide

C21H23FN4O3 — CID 167076130

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide (PubChem CID 167076130) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide
• PubChem CID: 167076130
• Molecular Formula: C21H23FN4O3
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.18
• IUPAC Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)[C@@H](CC(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C21H23FN4O3/c1-4-18(27)25(3)17(9-13(2)22)19(28)26-12-21(10-14(26)11-23)15-7-5-6-8-16(15)24-20(21)29/h4-8,13-14,17H,1,9-10,12H2,2-3H3,(H,24,29)/t13?,14-,17-,21-/m0/s1
• InChIKey: UOXMCOUTQIAWKJ-XGHZMCCTSA-N
• XLogP: 1.76
• TPSA: 93.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide?

The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide (CID 167076130) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide.

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

The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)[C@@H](CC(C)F)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-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide?

The InChIKey is UOXMCOUTQIAWKJ-XGHZMCCTSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-4-18(27)25(3)17(9-13(2)22)19(28)26-12-21(10-14(26)11-23)15-7-5-6-8-16(15)24-20(21)29/h4-8,13-14,17H,1,9-10,12H2,2-3H3,(H,24,29)/t13?,14-,17-,21-/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-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide?

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide has a molecular weight of 398.44 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 167076130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).