N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C29H23ClF8N4O3Si — CID 176890518

About N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176890518) has the molecular formula C29H23ClF8N4O3Si and a molecular weight of 691.05 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176890518
• Molecular Formula: C29H23ClF8N4O3Si
• Molecular Weight: 691.05 g/mol
• Exact Mass: 690.11
• IUPAC Name: N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1C(O[Si](C)(C)C)C(F)(F)F)C(c1cc(F)ccc1Cl)NC3=O
• InChI: InChI=1S/C29H23ClF8N4O3Si/c1-42-24(25(29(36,37)38)45-46(2,3)4)17-11-19(39-26(43)12-7-13(28(33,34)35)9-15(32)8-12)20-21(23(17)41-42)27(44)40-22(20)16-10-14(31)5-6-18(16)30/h5-11,22,25H,1-4H3,(H,39,43)(H,40,44)
• InChIKey: IZLRNIFVPVOPEM-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.05
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176890518) is N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1C(O[Si](C)(C)C)C(F)(F)F)C(c1cc(F)ccc1Cl)NC3=O.

What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is IZLRNIFVPVOPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF8N4O3Si/c1-42-24(25(29(36,37)38)45-46(2,3)4)17-11-19(39-26(43)12-7-13(28(33,34)35)9-15(32)8-12)20-21(23(17)41-42)27(44)40-22(20)16-10-14(31)5-6-18(16)30/h5-11,22,25H,1-4H3,(H,39,43)(H,40,44).

What are the key properties of N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 691.05 g/mol, XLogP of 8.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176890518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).