6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C50H49F5N8 — CID 126686473

About 6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 126686473) has the molecular formula C50H49F5N8 and a molecular weight of 856.99 g/mol. Its IUPAC name is 6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• PubChem CID: 126686473
• Molecular Formula: C50H49F5N8
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.40
• IUPAC Name: 6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• SMILES: Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1C1CC[C@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCC(C(F)(c3ccccc3)c3ccccc3)CC2)c(F)c1
• InChI: InChI=1S/C50H49F5N8/c51-35-27-43-41(58-48(60-43)39-13-7-19-56-39)25-33(35)45-15-16-46(34-26-42-44(28-36(34)52)61-49(59-42)40-14-8-20-57-40)63(45)32-23-37(53)47(38(54)24-32)62-21-17-31(18-22-62)50(55,29-9-3-1-4-10-29)30-11-5-2-6-12-30/h1-6,9-12,23-28,31,39-40,45-46,56-57H,7-8,13-22H2,(H,58,60)(H,59,61)/t39-,40-,45+,46?/m0/s1
• InChIKey: TYPGMVPETQZJEX-KLDPGPFYSA-N
• XLogP: 11.06
• TPSA: 87.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 126686473) is 6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

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

The canonical SMILES for 6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1C1CC[C@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCC(C(F)(c3ccccc3)c3ccccc3)CC2)c(F)c1.

What is the InChIKey of 6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

The InChIKey is TYPGMVPETQZJEX-KLDPGPFYSA-N. The full InChI is InChI=1S/C50H49F5N8/c51-35-27-43-41(58-48(60-43)39-13-7-19-56-39)25-33(35)45-15-16-46(34-26-42-44(28-36(34)52)61-49(59-42)40-14-8-20-57-40)63(45)32-23-37(53)47(38(54)24-32)62-21-17-31(18-22-62)50(55,29-9-3-1-4-10-29)30-11-5-2-6-12-30/h1-6,9-12,23-28,31,39-40,45-46,56-57H,7-8,13-22H2,(H,58,60)(H,59,61)/t39-,40-,45+,46?/m0/s1.

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

6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 856.99 g/mol, XLogP of 11.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-1-[3,5-difluoro-4-[4-[fluoro(diphenyl)methyl]piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 126686473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).