2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol

C32H35FN8O — CID 137156245

About 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol

2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 137156245) has the molecular formula C32H35FN8O and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol
• PubChem CID: 137156245
• Molecular Formula: C32H35FN8O
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.29
• IUPAC Name: 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol
• SMILES: [H]/N=C(\C=Cc1ncc(-c2cccc(-c3cccc(N4CCN(CCO)CC4)n3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C32H35FN8O/c33-24-6-1-5-23(21-24)29-10-4-14-41(29)30(34)12-13-31-35-22-28(37-31)27-8-2-7-25(36-27)26-9-3-11-32(38-26)40-17-15-39(16-18-40)19-20-42/h1-3,5-9,11-13,21-22,29,34,42H,4,10,14-20H2,(H,35,37)/b13-12?,34-30+/t29-/m1/s1
• InChIKey: DOVPJINXKCBGQI-BXLJKNSASA-N
• XLogP: 4.61
• TPSA: 108.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol (CID 137156245) is 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol is [H]/N=C(\C=Cc1ncc(-c2cccc(-c3cccc(N4CCN(CCO)CC4)n3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.

What is the InChIKey of 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol?

The InChIKey is DOVPJINXKCBGQI-BXLJKNSASA-N. The full InChI is InChI=1S/C32H35FN8O/c33-24-6-1-5-23(21-24)29-10-4-14-41(29)30(34)12-13-31-35-22-28(37-31)27-8-2-7-25(36-27)26-9-3-11-32(38-26)40-17-15-39(16-18-40)19-20-42/h1-3,5-9,11-13,21-22,29,34,42H,4,10,14-20H2,(H,35,37)/b13-12?,34-30+/t29-/m1/s1.

What are the key properties of 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol?

2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 566.69 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 137156245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).