2-[4-[4-[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 137124222

About 2-[4-[4-[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-[4-[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 137124222) has the molecular formula C32H35FN8O and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-[4-[4-[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-[4-[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: 137124222
• Molecular Formula: C32H35FN8O
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.29
• IUPAC Name: 2-[4-[4-[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(-c3ccnc(N4CCN(CCO)CC4)c3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C32H35FN8O/c33-25-5-1-4-24(20-25)29-8-3-13-41(29)30(34)9-10-31-36-22-28(38-31)27-7-2-6-26(37-27)23-11-12-35-32(21-23)40-16-14-39(15-17-40)18-19-42/h1-2,4-7,9-12,20-22,29,34,42H,3,8,13-19H2,(H,36,38)/b10-9?,34-30+/t29-/m1/s1
• InChIKey: LBXDVHQVZQAPOD-WFWCAFTASA-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-[4-[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-[4-[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 137124222) is 2-[4-[4-[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-[4-[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-[4-[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(-c3ccnc(N4CCN(CCO)CC4)c3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.

What is the InChIKey of 2-[4-[4-[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 LBXDVHQVZQAPOD-WFWCAFTASA-N. The full InChI is InChI=1S/C32H35FN8O/c33-25-5-1-4-24(20-25)29-8-3-13-41(29)30(34)9-10-31-36-22-28(38-31)27-7-2-6-26(37-27)23-11-12-35-32(21-23)40-16-14-39(15-17-40)18-19-42/h1-2,4-7,9-12,20-22,29,34,42H,3,8,13-19H2,(H,36,38)/b10-9?,34-30+/t29-/m1/s1.

What are the key properties of 2-[4-[4-[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-[4-[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-[4-[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 137124222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).