2-[(1S)-3,3-difluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide

C29H28F6N4O5 — CID 170787946

About 2-[(1S)-3,3-difluoro-5-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide (PubChem CID 170787946) has the molecular formula C29H28F6N4O5 and a molecular weight of 626.55 g/mol. Its IUPAC name is 2-[(1S)-3,3-difluoro-5-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
• PubChem CID: 170787946
• Molecular Formula: C29H28F6N4O5
• Molecular Weight: 626.55 g/mol
• Exact Mass: 626.20
• IUPAC Name: 2-[(1S)-3,3-difluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
• SMILES: CO[C@@H]1CCN(c2ccc3c(c2)C(F)(F)C[C@]32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3(C(F)(F)F)COC3)C2=O)C1
• InChI: InChI=1S/C29H28F6N4O5/c1-43-20-8-9-37(12-20)19-6-7-21-22(10-19)28(31,32)14-27(21)24(41)38(25(42)36-27)13-23(40)39(11-17-2-4-18(30)5-3-17)26(15-44-16-26)29(33,34)35/h2-7,10,20H,8-9,11-16H2,1H3,(H,36,42)/t20-,27+/m1/s1
• InChIKey: MRSARNFXTXGDPJ-HRFSGMKKSA-N
• XLogP: 3.65
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide (CID 170787946) is 2-[(1S)-3,3-difluoro-5-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]-2',5'-dioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide is CO[C@@H]1CCN(c2ccc3c(c2)C(F)(F)C[C@]32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3(C(F)(F)F)COC3)C2=O)C1.

What is the InChIKey of 2-[(1S)-3,3-difluoro-5-[(3R)-3-methoxypyrrolidin-1-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 MRSARNFXTXGDPJ-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H28F6N4O5/c1-43-20-8-9-37(12-20)19-6-7-21-22(10-19)28(31,32)14-27(21)24(41)38(25(42)36-27)13-23(40)39(11-17-2-4-18(30)5-3-17)26(15-44-16-26)29(33,34)35/h2-7,10,20H,8-9,11-16H2,1H3,(H,36,42)/t20-,27+/m1/s1.

What are the key properties of 2-[(1S)-3,3-difluoro-5-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-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 626.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-3,3-difluoro-5-[(3R)-3-methoxypyrrolidin-1-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 170787946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).