2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide

C36H34F6N6O5 — CID 170787935

About 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide

2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide (PubChem CID 170787935) has the molecular formula C36H34F6N6O5 and a molecular weight of 744.69 g/mol. Its IUPAC name is 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
• PubChem CID: 170787935
• Molecular Formula: C36H34F6N6O5
• Molecular Weight: 744.69 g/mol
• Exact Mass: 744.25
• IUPAC Name: 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
• SMILES: O=C1N[C@]2(CC(F)(F)c3cc(-c4cnn(C5CC6(C5)CN(C5COC5)C6)c4)ccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1(C(F)(F)F)COC1
• InChI: InChI=1S/C36H34F6N6O5/c37-24-4-1-21(2-5-24)11-47(33(19-53-20-33)36(40,41)42)29(49)13-46-30(50)34(44-31(46)51)16-35(38,39)28-7-22(3-6-27(28)34)23-10-43-48(12-23)25-8-32(9-25)17-45(18-32)26-14-52-15-26/h1-7,10,12,25-26H,8-9,11,13-20H2,(H,44,51)/t34-/m0/s1
• InChIKey: HGQDAQBDZKAOSO-UMSFTDKQSA-N
• XLogP: 4.33
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide?

The IUPAC name of 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide (CID 170787935) is 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide.

What is the SMILES notation for 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide?

The canonical SMILES for 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide is O=C1N[C@]2(CC(F)(F)c3cc(-c4cnn(C5CC6(C5)CN(C5COC5)C6)c4)ccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1(C(F)(F)F)COC1.

What is the InChIKey of 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide?

The InChIKey is HGQDAQBDZKAOSO-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H34F6N6O5/c37-24-4-1-21(2-5-24)11-47(33(19-53-20-33)36(40,41)42)29(49)13-46-30(50)34(44-31(46)51)16-35(38,39)28-7-22(3-6-27(28)34)23-10-43-48(12-23)25-8-32(9-25)17-45(18-32)26-14-52-15-26/h1-7,10,12,25-26H,8-9,11,13-20H2,(H,44,51)/t34-/m0/s1.

What are the key properties of 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide?

2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide has a molecular weight of 744.69 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-3,3-difluoro-5-[1-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]pyrazol-4-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide is sourced from PubChem (CID 170787935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).