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

C55H70F2N8O2 — CID 173002347

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

2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 173002347) has the molecular formula C55H70F2N8O2 and a molecular weight of 913.21 g/mol. Its IUPAC name is 2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 173002347
• Molecular Formula: C55H70F2N8O2
• Molecular Weight: 913.21 g/mol
• Exact Mass: 912.56
• IUPAC Name: 2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC1C[C@H](c2ccc3nc(C4CCCN4C(=O)CC4CCCCC4)[nH]c3c2)N(c2cc(F)c(N3CCCCC3)c(F)c2)[C@]1(C)c1ccc2nc(C3CCCN3C(=O)CC3CCCCC3)[nH]c2c1
• InChI: InChI=1S/C55H70F2N8O2/c1-35-28-49(38-20-22-43-45(31-38)60-53(58-43)47-18-12-26-63(47)50(66)29-36-14-6-3-7-15-36)65(40-33-41(56)52(42(57)34-40)62-24-10-5-11-25-62)55(35,2)39-21-23-44-46(32-39)61-54(59-44)48-19-13-27-64(48)51(67)30-37-16-8-4-9-17-37/h20-23,31-37,47-49H,3-19,24-30H2,1-2H3,(H,58,60)(H,59,61)/t35?,47?,48?,49-,55+/m1/s1
• InChIKey: QVDZOJZPTOGTIZ-VFPIRVMESA-N
• XLogP: 12.48
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.21
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	2
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-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 173002347) is 2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is CC1C[C@H](c2ccc3nc(C4CCCN4C(=O)CC4CCCCC4)[nH]c3c2)N(c2cc(F)c(N3CCCCC3)c(F)c2)[C@]1(C)c1ccc2nc(C3CCCN3C(=O)CC3CCCCC3)[nH]c2c1.

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

The InChIKey is QVDZOJZPTOGTIZ-VFPIRVMESA-N. The full InChI is InChI=1S/C55H70F2N8O2/c1-35-28-49(38-20-22-43-45(31-38)60-53(58-43)47-18-12-26-63(47)50(66)29-36-14-6-3-7-15-36)65(40-33-41(56)52(42(57)34-40)62-24-10-5-11-25-62)55(35,2)39-21-23-44-46(32-39)61-54(59-44)48-19-13-27-64(48)51(67)30-37-16-8-4-9-17-37/h20-23,31-37,47-49H,3-19,24-30H2,1-2H3,(H,58,60)(H,59,61)/t35?,47?,48?,49-,55+/m1/s1.

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

2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 913.21 g/mol, XLogP of 12.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 173002347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).