2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C28H26F5N5O4 — CID 118957179

About 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957179) has the molecular formula C28H26F5N5O4 and a molecular weight of 591.54 g/mol. Its IUPAC name is 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• PubChem CID: 118957179
• Molecular Formula: C28H26F5N5O4
• Molecular Weight: 591.54 g/mol
• Exact Mass: 591.19
• IUPAC Name: 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• SMILES: C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(C[C@@H](F)c3cc(-c4cnn(CCO)c4)ccc32)C1=O)C(F)(F)F
• InChI: InChI=1S/C28H26F5N5O4/c1-16(28(31,32)33)37(13-17-2-5-20(29)6-3-17)24(40)15-38-25(41)27(35-26(38)42)11-23(30)21-10-18(4-7-22(21)27)19-12-34-36(14-19)8-9-39/h2-7,10,12,14,16,23,39H,8-9,11,13,15H2,1H3,(H,35,42)/t16-,23+,27-/m0/s1
• InChIKey: YUOGIUYNENIGJI-NHGXRVPGSA-N
• XLogP: 3.82
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
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-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The IUPAC name of 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957179) is 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

What is the SMILES notation for 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The canonical SMILES for 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(C[C@@H](F)c3cc(-c4cnn(CCO)c4)ccc32)C1=O)C(F)(F)F.

What is the InChIKey of 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The InChIKey is YUOGIUYNENIGJI-NHGXRVPGSA-N. The full InChI is InChI=1S/C28H26F5N5O4/c1-16(28(31,32)33)37(13-17-2-5-20(29)6-3-17)24(40)15-38-25(41)27(35-26(38)42)11-23(30)21-10-18(4-7-22(21)27)19-12-34-36(14-19)8-9-39/h2-7,10,12,14,16,23,39H,8-9,11,13,15H2,1H3,(H,35,42)/t16-,23+,27-/m0/s1.

What are the key properties of 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 591.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S)-1-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118957179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).