tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

C69H84BF4N9O8Si — CID 159110941

About tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 159110941) has the molecular formula C69H84BF4N9O8Si and a molecular weight of 1282.38 g/mol. Its IUPAC name is tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 159110941
• Molecular Formula: C69H84BF4N9O8Si
• Molecular Weight: 1282.38 g/mol
• Exact Mass: 1281.62
• IUPAC Name: tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[Si](C)(C)C[C@@H]7CN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc32)[nH]1.CC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
• InChI: InChI=1S/C43H52F2N6O4Si.C26H32BF2N3O4/c1-41(2,3)54-39(52)50-21-30-23-56(7,8)22-29(30)18-34(50)37-46-20-33(48-37)26-11-9-25(10-12-26)27-13-15-31-28(17-27)14-16-32-36(31)49-38(47-32)35-19-43(44,45)24-51(35)40(53)55-42(4,5)6;1-23(2,3)34-22(33)32-14-26(28,29)13-19(32)21-30-18-11-8-15-12-16(9-10-17(15)20(18)31-21)27-35-24(4,5)25(6,7)36-27/h9-17,20,29-30,34-35H,18-19,21-24H2,1-8H3,(H,46,48)(H,47,49);8-12,19H,13-14H2,1-7H3,(H,30,31)/t29-,30-,34-,35?;/m0./s1
• InChIKey: KEMCUYONJHJQLG-IWMCOANNSA-N
• XLogP: 16.06
• TPSA: 193.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.38
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 159110941) is tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[Si](C)(C)C[C@@H]7CN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc32)[nH]1.CC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.

What is the InChIKey of tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is KEMCUYONJHJQLG-IWMCOANNSA-N. The full InChI is InChI=1S/C43H52F2N6O4Si.C26H32BF2N3O4/c1-41(2,3)54-39(52)50-21-30-23-56(7,8)22-29(30)18-34(50)37-46-20-33(48-37)26-11-9-25(10-12-26)27-13-15-31-28(17-27)14-16-32-36(31)49-38(47-32)35-19-43(44,45)24-51(35)40(53)55-42(4,5)6;1-23(2,3)34-22(33)32-14-26(28,29)13-19(32)21-30-18-11-8-15-12-16(9-10-17(15)20(18)31-21)27-35-24(4,5)25(6,7)36-27/h9-17,20,29-30,34-35H,18-19,21-24H2,1-8H3,(H,46,48)(H,47,49);8-12,19H,13-14H2,1-7H3,(H,30,31)/t29-,30-,34-,35?;/m0./s1.

What are the key properties of tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 1282.38 g/mol, XLogP of 16.06, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aS,6S,7aR)-6-[5-[4-[2-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-silolo[3,4-c]pyridine-5-carboxylate;tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159110941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).