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

C37H42F2N8 — CID 123667927

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

6-[(2S,5R)-1-(2,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 123667927) has the molecular formula C37H42F2N8 and a molecular weight of 636.79 g/mol. Its IUPAC name is 6-[(2S,5R)-1-(2,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-[(2S,5R)-1-(2,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• PubChem CID: 123667927
• Molecular Formula: C37H42F2N8
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.35
• IUPAC Name: 6-[(2S,5R)-1-(2,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• SMILES: Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c(F)cc1N1CCCCC1
• InChI: InChI=1S/C37H42F2N8/c38-24-21-35(25(39)20-34(24)46-16-2-1-3-17-46)47-32(22-8-10-26-30(18-22)44-36(42-26)28-6-4-14-40-28)12-13-33(47)23-9-11-27-31(19-23)45-37(43-27)29-7-5-15-41-29/h8-11,18-21,28-29,32-33,40-41H,1-7,12-17H2,(H,42,44)(H,43,45)/t28-,29-,32-,33+/m0/s1
• InChIKey: RDYXNEFVBRVMJD-JIYSQGDMSA-N
• XLogP: 7.64
• TPSA: 87.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(2S,5R)-1-(2,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 123667927) is 6-[(2S,5R)-1-(2,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

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

The canonical SMILES for 6-[(2S,5R)-1-(2,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c(F)cc1N1CCCCC1.

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

The InChIKey is RDYXNEFVBRVMJD-JIYSQGDMSA-N. The full InChI is InChI=1S/C37H42F2N8/c38-24-21-35(25(39)20-34(24)46-16-2-1-3-17-46)47-32(22-8-10-26-30(18-22)44-36(42-26)28-6-4-14-40-28)12-13-33(47)23-9-11-27-31(19-23)45-37(43-27)29-7-5-15-41-29/h8-11,18-21,28-29,32-33,40-41H,1-7,12-17H2,(H,42,44)(H,43,45)/t28-,29-,32-,33+/m0/s1.

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

6-[(2S,5R)-1-(2,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 636.79 g/mol, XLogP of 7.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,5R)-1-(2,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 123667927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).