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

C27H26FN5O4 — CID 165112206

About N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide (PubChem CID 165112206) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide
• PubChem CID: 165112206
• Molecular Formula: C27H26FN5O4
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide
• SMILES: CN(C(=O)C(=O)Nc1ccc(F)cc1)[C@@H](CC1CC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C27H26FN5O4/c1-32(25(36)23(34)30-18-10-8-17(28)9-11-18)22(12-16-6-7-16)24(35)33-15-27(13-19(33)14-29)20-4-2-3-5-21(20)31-26(27)37/h2-5,8-11,16,19,22H,6-7,12-13,15H2,1H3,(H,30,34)(H,31,37)/t19-,22-,27-/m0/s1
• InChIKey: MHRUCQCWTXLWLQ-JNMBUGSCSA-N
• XLogP: 2.41
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	2.41
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]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

The IUPAC name of N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide (CID 165112206) is N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-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]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

The canonical SMILES for N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide is CN(C(=O)C(=O)Nc1ccc(F)cc1)[C@@H](CC1CC1)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]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

The InChIKey is MHRUCQCWTXLWLQ-JNMBUGSCSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-32(25(36)23(34)30-18-10-8-17(28)9-11-18)22(12-16-6-7-16)24(35)33-15-27(13-19(33)14-29)20-4-2-3-5-21(20)31-26(27)37/h2-5,8-11,16,19,22H,6-7,12-13,15H2,1H3,(H,30,34)(H,31,37)/t19-,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]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide?

N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide has a molecular weight of 503.53 g/mol, XLogP of 2.41, 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]-3-cyclopropyl-1-oxopropan-2-yl]-N-(4-fluorophenyl)-N'-methyloxamide is sourced from PubChem (CID 165112206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).