6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole

C47H47F4N8+ — CID 88923199

About 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole

6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole (PubChem CID 88923199) has the molecular formula C47H47F4N8+ and a molecular weight of 799.94 g/mol. Its IUPAC name is 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole
• PubChem CID: 88923199
• Molecular Formula: C47H47F4N8+
• Molecular Weight: 799.94 g/mol
• Exact Mass: 799.39
• IUPAC Name: 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole
• SMILES: Fc1cc2nc(C3CCCN3)[nH]c2cc1[C@@H]1CCC[N@+]1(c1cc(F)c(N2CCC(c3ccc4ccccc4c3)CC2)c(F)c1)c1cc2[nH]c([C@@H]3CCCN3)nc2cc1F
• InChI: InChI=1S/C47H47F4N8/c48-33-24-40-39(54-46(55-40)37-8-3-15-52-37)23-32(33)43-10-5-19-59(43,44-26-42-41(25-34(44)49)56-47(57-42)38-9-4-16-53-38)31-21-35(50)45(36(51)22-31)58-17-13-28(14-18-58)30-12-11-27-6-1-2-7-29(27)20-30/h1-2,6-7,11-12,20-26,28,37-38,43,52-53H,3-5,8-10,13-19H2,(H,54,55)(H,56,57)/q+1/t37?,38-,43-,59+/m0/s1
• InChIKey: IBPDICRPCJNMPN-CRKVOBQZSA-N
• XLogP: 10.56
• TPSA: 84.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.94
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?

The IUPAC name of 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole (CID 88923199) is 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole.

What is the SMILES notation for 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?

The canonical SMILES for 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole is Fc1cc2nc(C3CCCN3)[nH]c2cc1[C@@H]1CCC[N@+]1(c1cc(F)c(N2CCC(c3ccc4ccccc4c3)CC2)c(F)c1)c1cc2[nH]c([C@@H]3CCCN3)nc2cc1F.

What is the InChIKey of 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?

The InChIKey is IBPDICRPCJNMPN-CRKVOBQZSA-N. The full InChI is InChI=1S/C47H47F4N8/c48-33-24-40-39(54-46(55-40)37-8-3-15-52-37)23-32(33)43-10-5-19-59(43,44-26-42-41(25-34(44)49)56-47(57-42)38-9-4-16-53-38)31-21-35(50)45(36(51)22-31)58-17-13-28(14-18-58)30-12-11-27-6-1-2-7-29(27)20-30/h1-2,6-7,11-12,20-26,28,37-38,43,52-53H,3-5,8-10,13-19H2,(H,54,55)(H,56,57)/q+1/t37?,38-,43-,59+/m0/s1.

What are the key properties of 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?

6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole has a molecular weight of 799.94 g/mol, XLogP of 10.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,2S)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-1-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-ium-2-yl]-5-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 88923199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).