2-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C26H23F4N5O3 — CID 118957124

About 2-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957124) has the molecular formula C26H23F4N5O3 and a molecular weight of 529.49 g/mol. Its IUPAC name is 2-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[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-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• PubChem CID: 118957124
• Molecular Formula: C26H23F4N5O3
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[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(CCc3cc(-c4cn[nH]c4)ccc32)C1=O)C(F)(F)F
• InChI: InChI=1S/C26H23F4N5O3/c1-15(26(28,29)30)34(13-16-2-5-20(27)6-3-16)22(36)14-35-23(37)25(33-24(35)38)9-8-18-10-17(4-7-21(18)25)19-11-31-32-12-19/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,31,32)(H,33,38)/t15-,25-/m0/s1
• InChIKey: BYKQJRBCSJDHGJ-MQNRADLISA-N
• XLogP: 3.89
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[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-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957124) is 2-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[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-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[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-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[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(CCc3cc(-c4cn[nH]c4)ccc32)C1=O)C(F)(F)F.

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

The InChIKey is BYKQJRBCSJDHGJ-MQNRADLISA-N. The full InChI is InChI=1S/C26H23F4N5O3/c1-15(26(28,29)30)34(13-16-2-5-20(27)6-3-16)22(36)14-35-23(37)25(33-24(35)38)9-8-18-10-17(4-7-21(18)25)19-11-31-32-12-19/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,31,32)(H,33,38)/t15-,25-/m0/s1.

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

2-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[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 529.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2',5'-dioxo-6-(1H-pyrazol-4-yl)spiro[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 118957124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).