3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione

C41H41FN10O2 — CID 169020765

About 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 169020765) has the molecular formula C41H41FN10O2 and a molecular weight of 724.85 g/mol. Its IUPAC name is 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 169020765
• Molecular Formula: C41H41FN10O2
• Molecular Weight: 724.85 g/mol
• Exact Mass: 724.34
• IUPAC Name: 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCC#Cc4cccc5c4ncn5C4CCC(=O)NC4=O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C41H41FN10O2/c42-30-10-3-9-29(25-30)33-13-6-20-51(33)36(43)16-17-37-44-26-32(46-37)31-11-5-14-38(47-31)50-23-21-49(22-24-50)19-2-1-7-28-8-4-12-34-40(28)45-27-52(34)35-15-18-39(53)48-41(35)54/h3-5,8-12,14,16-17,25-27,33,35,43H,2,6,13,15,18-24H2,(H,44,46)(H,48,53,54)/b17-16-,43-36-/t33-,35?/m1/s1
• InChIKey: WCGMYMTYPOBFRG-RVTFVIANSA-N
• XLogP: 5.33
• TPSA: 139.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.85
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione (CID 169020765) is 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCN(CCC#Cc4cccc5c4ncn5C4CCC(=O)NC4=O)CC3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.

What is the InChIKey of 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is WCGMYMTYPOBFRG-RVTFVIANSA-N. The full InChI is InChI=1S/C41H41FN10O2/c42-30-10-3-9-29(25-30)33-13-6-20-51(33)36(43)16-17-37-44-26-32(46-37)31-11-5-14-38(47-31)50-23-21-49(22-24-50)19-2-1-7-28-8-4-12-34-40(28)45-27-52(34)35-15-18-39(53)48-41(35)54/h3-5,8-12,14,16-17,25-27,33,35,43H,2,6,13,15,18-24H2,(H,44,46)(H,48,53,54)/b17-16-,43-36-/t33-,35?/m1/s1.

What are the key properties of 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 724.85 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]but-1-ynyl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 169020765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).