(3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide

C42H67FN6O6Si3 — CID 156776423

About (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 156776423) has the molecular formula C42H67FN6O6Si3 and a molecular weight of 855.29 g/mol. Its IUPAC name is (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide
• PubChem CID: 156776423
• Molecular Formula: C42H67FN6O6Si3
• Molecular Weight: 855.29 g/mol
• Exact Mass: 854.44
• IUPAC Name: (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide
• SMILES: CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC(=O)N4CC[C@H](O)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
• InChI: InChI=1S/C42H67FN6O6Si3/c1-11-31-23-39(55-30-54-18-21-58(8,9)10)37(43)24-36(31)32-12-13-35-38(22-32)49(29-53-17-20-57(5,6)7)46-40(35)41-45-33(25-44-42(51)47-15-14-34(50)27-47)26-48(41)28-52-16-19-56(2,3)4/h12-13,22-24,26,34,50H,11,14-21,25,27-30H2,1-10H3,(H,44,51)/t34-/m0/s1
• InChIKey: CPBXWDRXCIIHNS-UMSFTDKQSA-N
• XLogP: 8.86
• TPSA: 125.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.29
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide (CID 156776423) is (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC(=O)N4CC[C@H](O)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1.

What is the InChIKey of (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide?

The InChIKey is CPBXWDRXCIIHNS-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H67FN6O6Si3/c1-11-31-23-39(55-30-54-18-21-58(8,9)10)37(43)24-36(31)32-12-13-35-38(22-32)49(29-53-17-20-57(5,6)7)46-40(35)41-45-33(25-44-42(51)47-15-14-34(50)27-47)26-48(41)28-52-16-19-56(2,3)4/h12-13,22-24,26,34,50H,11,14-21,25,27-30H2,1-10H3,(H,44,51)/t34-/m0/s1.

What are the key properties of (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide?

(3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 855.29 g/mol, XLogP of 8.86, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 156776423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).