[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate

C39H50FN5O8S — CID 139816580

About [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate

[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate (PubChem CID 139816580) has the molecular formula C39H50FN5O8S and a molecular weight of 767.92 g/mol. Its IUPAC name is [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate
• PubChem CID: 139816580
• Molecular Formula: C39H50FN5O8S
• Molecular Weight: 767.92 g/mol
• Exact Mass: 767.34
• IUPAC Name: [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate
• SMILES: CCOCCn1c(NC2CCN(CCC3(c4ccc(F)cc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3OS(C)(=O)=O)CC2)nc2ccccc21
• InChI: InChI=1S/C39H50FN5O8S/c1-6-52-24-23-44-32-10-8-7-9-31(32)42-38(44)41-30-15-19-43(20-16-30)21-17-39(28-11-13-29(40)14-12-28)18-22-45(37(39)53-54(5,47)48)36(46)27-25-33(49-2)35(51-4)34(26-27)50-3/h7-14,25-26,30,37H,6,15-24H2,1-5H3,(H,41,42)
• InChIKey: GAKCDZAMIBAGNG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 133.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.92
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate?

The IUPAC name of [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate (CID 139816580) is [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate.

What is the SMILES notation for [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate?

The canonical SMILES for [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate is CCOCCn1c(NC2CCN(CCC3(c4ccc(F)cc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3OS(C)(=O)=O)CC2)nc2ccccc21.

What is the InChIKey of [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate?

The InChIKey is GAKCDZAMIBAGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FN5O8S/c1-6-52-24-23-44-32-10-8-7-9-31(32)42-38(44)41-30-15-19-43(20-16-30)21-17-39(28-11-13-29(40)14-12-28)18-22-45(37(39)53-54(5,47)48)36(46)27-25-33(49-2)35(51-4)34(26-27)50-3/h7-14,25-26,30,37H,6,15-24H2,1-5H3,(H,41,42).

What are the key properties of [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate?

[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate has a molecular weight of 767.92 g/mol, XLogP of 5.29, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate is sourced from PubChem (CID 139816580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).