2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole

C43H50F2N8 — CID 66630105

About 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole

2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66630105) has the molecular formula C43H50F2N8 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole
• PubChem CID: 66630105
• Molecular Formula: C43H50F2N8
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.41
• IUPAC Name: 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole
• SMILES: Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5C[C@@H]6CCC[C@@H]6N5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4C[C@@H]5CCC[C@@H]5N4)[nH]c3c2)cc(F)c1N1CCCCC1
• InChI: InChI=1S/C43H50F2N8/c44-29-22-28(23-30(45)41(29)52-16-2-1-3-17-52)53-39(26-10-12-33-35(20-26)50-42(48-33)37-18-24-6-4-8-31(24)46-37)14-15-40(53)27-11-13-34-36(21-27)51-43(49-34)38-19-25-7-5-9-32(25)47-38/h10-13,20-25,31-32,37-40,46-47H,1-9,14-19H2,(H,48,50)(H,49,51)/t24-,25-,31-,32-,37-,38-,39+,40+/m0/s1
• InChIKey: NLGIBSHQHUSWPN-MIGVJIRLSA-N
• XLogP: 9.20
• TPSA: 87.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	9.20
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 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?

The IUPAC name of 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole (CID 66630105) is 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole.

What is the SMILES notation for 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?

The canonical SMILES for 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5C[C@@H]6CCC[C@@H]6N5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4C[C@@H]5CCC[C@@H]5N4)[nH]c3c2)cc(F)c1N1CCCCC1.

What is the InChIKey of 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?

The InChIKey is NLGIBSHQHUSWPN-MIGVJIRLSA-N. The full InChI is InChI=1S/C43H50F2N8/c44-29-22-28(23-30(45)41(29)52-16-2-1-3-17-52)53-39(26-10-12-33-35(20-26)50-42(48-33)37-18-24-6-4-8-31(24)46-37)14-15-40(53)27-11-13-34-36(21-27)51-43(49-34)38-19-25-7-5-9-32(25)47-38/h10-13,20-25,31-32,37-40,46-47H,1-9,14-19H2,(H,48,50)(H,49,51)/t24-,25-,31-,32-,37-,38-,39+,40+/m0/s1.

What are the key properties of 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?

2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 716.93 g/mol, XLogP of 9.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 66630105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).