2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide

C29H27F5N6O4 — CID 122459851

About 2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide

2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 122459851) has the molecular formula C29H27F5N6O4 and a molecular weight of 618.56 g/mol. Its IUPAC name is 2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide
• PubChem CID: 122459851
• Molecular Formula: C29H27F5N6O4
• Molecular Weight: 618.56 g/mol
• Exact Mass: 618.20
• IUPAC Name: 2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide
• SMILES: CNC(=O)Cn1cc(-c2ccc3c(c2)CCC32C(=O)N(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C)C(F)(F)F)C(=O)N2F)cn1
• InChI: InChI=1S/C29H27F5N6O4/c1-17(29(31,32)33)38(13-18-3-6-22(30)7-4-18)25(42)16-39-26(43)28(40(34)27(39)44)10-9-20-11-19(5-8-23(20)28)21-12-36-37(14-21)15-24(41)35-2/h3-8,11-12,14,17H,9-10,13,15-16H2,1-2H3,(H,35,41)/t17-,28?/m0/s1
• InChIKey: IOIMJMGMJALWPS-FQSKIORSSA-N
• XLogP: 3.70
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide?

The IUPAC name of 2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide (CID 122459851) is 2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide.

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

The canonical SMILES for 2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(-c2ccc3c(c2)CCC32C(=O)N(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C)C(F)(F)F)C(=O)N2F)cn1.

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

The InChIKey is IOIMJMGMJALWPS-FQSKIORSSA-N. The full InChI is InChI=1S/C29H27F5N6O4/c1-17(29(31,32)33)38(13-18-3-6-22(30)7-4-18)25(42)16-39-26(43)28(40(34)27(39)44)10-9-20-11-19(5-8-23(20)28)21-12-36-37(14-21)15-24(41)35-2/h3-8,11-12,14,17H,9-10,13,15-16H2,1-2H3,(H,35,41)/t17-,28?/m0/s1.

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

2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 618.56 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 122459851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).