tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C42H67FN6O6Si3 — CID 155665178

About tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 155665178) has the molecular formula C42H67FN6O6Si3 and a molecular weight of 855.29 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
• PubChem CID: 155665178
• Molecular Formula: C42H67FN6O6Si3
• Molecular Weight: 855.29 g/mol
• Exact Mass: 854.44
• IUPAC Name: tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
• SMILES: CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1cnc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C4)n(COCC[Si](C)(C)C)nc2c1
• InChI: InChI=1S/C42H67FN6O6Si3/c1-14-30-22-37(54-29-53-17-20-58(11,12)13)33(43)23-32(30)31-21-34-38(44-24-31)39(49(46-34)28-52-16-19-57(8,9)10)40-45-35-25-47(41(50)55-42(2,3)4)26-36(35)48(40)27-51-15-18-56(5,6)7/h21-24H,14-20,25-29H2,1-13H3
• InChIKey: IIJVAXWKBMQKLE-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 114.99 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.29
LogP ≤ 5	10.23
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 tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 155665178) is tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1cnc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C4)n(COCC[Si](C)(C)C)nc2c1.

What is the InChIKey of tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

The InChIKey is IIJVAXWKBMQKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67FN6O6Si3/c1-14-30-22-37(54-29-53-17-20-58(11,12)13)33(43)23-32(30)31-21-34-38(44-24-31)39(49(46-34)28-52-16-19-57(8,9)10)40-45-35-25-47(41(50)55-42(2,3)4)26-36(35)48(40)27-51-15-18-56(5,6)7/h21-24H,14-20,25-29H2,1-13H3.

What are the key properties of tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 855.29 g/mol, XLogP of 10.23, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 155665178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).