2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide

C31H31F5N6O3 — CID 176862009

About 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide

2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide (PubChem CID 176862009) has the molecular formula C31H31F5N6O3 and a molecular weight of 630.62 g/mol. Its IUPAC name is 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide
• PubChem CID: 176862009
• Molecular Formula: C31H31F5N6O3
• Molecular Weight: 630.62 g/mol
• Exact Mass: 630.24
• IUPAC Name: 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide
• SMILES: CC(C)n1cc(-c2ccc3c(c2)[C@H](F)C[C@]32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3(C(F)(F)F)CN(C)C3)C2=O)cn1
• InChI: InChI=1S/C31H31F5N6O3/c1-18(2)42-14-21(12-37-42)20-6-9-24-23(10-20)25(33)11-30(24)27(44)40(28(45)38-30)15-26(43)41(13-19-4-7-22(32)8-5-19)29(31(34,35)36)16-39(3)17-29/h4-10,12,14,18,25H,11,13,15-17H2,1-3H3,(H,38,45)/t25-,30+/m1/s1
• InChIKey: GMWJOJAVQDJWLP-RNAHPLFWSA-N
• XLogP: 4.71
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.62
LogP ≤ 5	4.71
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-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide?

The IUPAC name of 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide (CID 176862009) is 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide.

What is the SMILES notation for 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide?

The canonical SMILES for 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide is CC(C)n1cc(-c2ccc3c(c2)[C@H](F)C[C@]32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3(C(F)(F)F)CN(C)C3)C2=O)cn1.

What is the InChIKey of 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide?

The InChIKey is GMWJOJAVQDJWLP-RNAHPLFWSA-N. The full InChI is InChI=1S/C31H31F5N6O3/c1-18(2)42-14-21(12-37-42)20-6-9-24-23(10-20)25(33)11-30(24)27(44)40(28(45)38-30)15-26(43)41(13-19-4-7-22(32)8-5-19)29(31(34,35)36)16-39(3)17-29/h4-10,12,14,18,25H,11,13,15-17H2,1-3H3,(H,38,45)/t25-,30+/m1/s1.

What are the key properties of 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide?

2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide has a molecular weight of 630.62 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S)-1-fluoro-2',5'-dioxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-methyl-3-(trifluoromethyl)azetidin-3-yl]acetamide is sourced from PubChem (CID 176862009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).