4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C43H39F5N8O4S — CID 149289147

About 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 149289147) has the molecular formula C43H39F5N8O4S and a molecular weight of 858.89 g/mol. Its IUPAC name is 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 149289147
• Molecular Formula: C43H39F5N8O4S
• Molecular Weight: 858.89 g/mol
• Exact Mass: 858.27
• IUPAC Name: 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(NCCOCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c(F)c1
• InChI: InChI=1S/C43H39F5N8O4S/c1-42(2)40(59)55(28-9-8-27(25-49)33(23-28)43(46,47)48)41(61)56(42)29-10-12-36(35(45)24-29)50-13-19-60-20-18-53-14-16-54(17-15-53)39(58)32-21-26(7-11-34(32)44)22-37-30-5-3-4-6-31(30)38(57)52-51-37/h3-12,21,23-24,50H,13-20,22H2,1-2H3,(H,52,57)
• InChIKey: XUMMWZGXQNHECI-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 137.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.89
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 149289147) is 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(NCCOCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c(F)c1.

What is the InChIKey of 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is XUMMWZGXQNHECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F5N8O4S/c1-42(2)40(59)55(28-9-8-27(25-49)33(23-28)43(46,47)48)41(61)56(42)29-10-12-36(35(45)24-29)50-13-19-60-20-18-53-14-16-54(17-15-53)39(58)32-21-26(7-11-34(32)44)22-37-30-5-3-4-6-31(30)38(57)52-51-37/h3-12,21,23-24,50H,13-20,22H2,1-2H3,(H,52,57).

What are the key properties of 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 858.89 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 149289147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).