6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride

C41H54Cl4F2N8 — CID 173002434

About 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride

6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride (PubChem CID 173002434) has the molecular formula C41H54Cl4F2N8 and a molecular weight of 838.75 g/mol. Its IUPAC name is 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride.

Molecular Properties

• Compound Name: 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride
• PubChem CID: 173002434
• Molecular Formula: C41H54Cl4F2N8
• Molecular Weight: 838.75 g/mol
• Exact Mass: 836.32
• IUPAC Name: 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride
• SMILES: CC(C)(C)C1CCN(c2c(F)cc(N3[C@@H](c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)CC[C@@H]3c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)cc2F)CC1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C41H50F2N8.4ClH/c1-41(2,3)26-14-18-50(19-15-26)38-28(42)22-27(23-29(38)43)51-36(24-8-10-30-34(20-24)48-39(46-30)32-6-4-16-44-32)12-13-37(51)25-9-11-31-35(21-25)49-40(47-31)33-7-5-17-45-33;;;;/h8-11,20-23,26,32-33,36-37,44-45H,4-7,12-19H2,1-3H3,(H,46,48)(H,47,49);4*1H/t32-,33-,36+,37+;;;;/m0..../s1
• InChIKey: ZOZIFMGILYBYBL-FKWXLENZSA-N
• XLogP: 10.60
• TPSA: 87.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.75
LogP ≤ 5	10.60
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,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride?

The IUPAC name of 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride (CID 173002434) is 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride.

What is the SMILES notation for 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride?

The canonical SMILES for 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride is CC(C)(C)C1CCN(c2c(F)cc(N3[C@@H](c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)CC[C@@H]3c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)cc2F)CC1.Cl.Cl.Cl.Cl.

What is the InChIKey of 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride?

The InChIKey is ZOZIFMGILYBYBL-FKWXLENZSA-N. The full InChI is InChI=1S/C41H50F2N8.4ClH/c1-41(2,3)26-14-18-50(19-15-26)38-28(42)22-27(23-29(38)43)51-36(24-8-10-30-34(20-24)48-39(46-30)32-6-4-16-44-32)12-13-37(51)25-9-11-31-35(21-25)49-40(47-31)33-7-5-17-45-33;;;;/h8-11,20-23,26,32-33,36-37,44-45H,4-7,12-19H2,1-3H3,(H,46,48)(H,47,49);4*1H/t32-,33-,36+,37+;;;;/m0..../s1.

What are the key properties of 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride?

6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride has a molecular weight of 838.75 g/mol, XLogP of 10.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;tetrahydrochloride is sourced from PubChem (CID 173002434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).