2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one

C60H101FN6O5Si3 — CID 171854545

About 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one

2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one (PubChem CID 171854545) has the molecular formula C60H101FN6O5Si3 and a molecular weight of 1089.76 g/mol. Its IUPAC name is 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one.

Molecular Properties

• Compound Name: 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one
• PubChem CID: 171854545
• Molecular Formula: C60H101FN6O5Si3
• Molecular Weight: 1089.76 g/mol
• Exact Mass: 1088.71
• IUPAC Name: 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one
• SMILES: CCCCCCCCCCCCCCC(C(=O)C1CCN(C)CC1)N1Cc2nc(-c3nn(COCC[Si](C)(C)Cc4cc(F)c(OCOCC[Si](C)(C)C)cc4CC)c4ccccc34)n(COCC[Si](C)(C)C)c2C1
• InChI: InChI=1S/C60H101FN6O5Si3/c1-12-14-15-16-17-18-19-20-21-22-23-24-29-55(59(68)49-30-32-64(3)33-31-49)65-42-53-56(43-65)66(45-69-34-37-73(4,5)6)60(62-53)58-51-27-25-26-28-54(51)67(63-58)46-70-36-39-75(10,11)44-50-40-52(61)57(41-48(50)13-2)72-47-71-35-38-74(7,8)9/h25-28,40-41,49,55H,12-24,29-39,42-47H2,1-11H3
• InChIKey: CNBLHJAKTFJUNW-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 96.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.76
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one?

The IUPAC name of 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one (CID 171854545) is 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one.

What is the SMILES notation for 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one?

The canonical SMILES for 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one is CCCCCCCCCCCCCCC(C(=O)C1CCN(C)CC1)N1Cc2nc(-c3nn(COCC[Si](C)(C)Cc4cc(F)c(OCOCC[Si](C)(C)C)cc4CC)c4ccccc34)n(COCC[Si](C)(C)C)c2C1.

What is the InChIKey of 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one?

The InChIKey is CNBLHJAKTFJUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H101FN6O5Si3/c1-12-14-15-16-17-18-19-20-21-22-23-24-29-55(59(68)49-30-32-64(3)33-31-49)65-42-53-56(43-65)66(45-69-34-37-73(4,5)6)60(62-53)58-51-27-25-26-28-54(51)67(63-58)46-70-36-39-75(10,11)44-50-40-52(61)57(41-48(50)13-2)72-47-71-35-38-74(7,8)9/h25-28,40-41,49,55H,12-24,29-39,42-47H2,1-11H3.

What are the key properties of 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one?

2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one has a molecular weight of 1089.76 g/mol, XLogP of 14.76, 36 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[2-[[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl-dimethylsilyl]ethoxymethyl]indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-1-(1-methylpiperidin-4-yl)hexadecan-1-one is sourced from PubChem (CID 171854545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).