4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one

C29H28F4N6O3Si — CID 167407739

About 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one

4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one (PubChem CID 167407739) has the molecular formula C29H28F4N6O3Si and a molecular weight of 612.66 g/mol. Its IUPAC name is 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one
• PubChem CID: 167407739
• Molecular Formula: C29H28F4N6O3Si
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.19
• IUPAC Name: 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one
• SMILES: Cc1noc2c1C(c1ccc(-c3cnn(C(F)(F)F)c3)cc1F)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2=O
• InChI: InChI=1S/C29H28F4N6O3Si/c1-17-25-26(21-7-5-18(11-22(21)30)19-13-35-38(14-19)29(31,32)33)39(28(40)27(25)42-36-17)20-6-8-24-23(12-20)34-15-37(24)16-41-9-10-43(2,3)4/h5-8,11-15,26H,9-10,16H2,1-4H3
• InChIKey: CEBBOWBLCJXAQT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 91.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one?

The IUPAC name of 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one (CID 167407739) is 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one.

What is the SMILES notation for 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one?

The canonical SMILES for 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one is Cc1noc2c1C(c1ccc(-c3cnn(C(F)(F)F)c3)cc1F)N(c1ccc3c(c1)ncn3COCC[Si](C)(C)C)C2=O.

What is the InChIKey of 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one?

The InChIKey is CEBBOWBLCJXAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O3Si/c1-17-25-26(21-7-5-18(11-22(21)30)19-13-35-38(14-19)29(31,32)33)39(28(40)27(25)42-36-17)20-6-8-24-23(12-20)34-15-37(24)16-41-9-10-43(2,3)4/h5-8,11-15,26H,9-10,16H2,1-4H3.

What are the key properties of 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one?

4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one has a molecular weight of 612.66 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one is sourced from PubChem (CID 167407739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).