N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide

C23H23F2IN4O3 — CID 10231564

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide (PubChem CID 10231564) has the molecular formula C23H23F2IN4O3 and a molecular weight of 568.36 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide
• PubChem CID: 10231564
• Molecular Formula: C23H23F2IN4O3
• Molecular Weight: 568.36 g/mol
• Exact Mass: 568.08
• IUPAC Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide
• SMILES: O=C(Cn1ncccc1=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cccc(I)c1
• InChI: InChI=1S/C23H23F2IN4O3/c24-17-7-16(8-18(25)11-17)10-20(29-22(32)14-30-23(33)5-2-6-28-30)21(31)13-27-12-15-3-1-4-19(26)9-15/h1-9,11,20-21,27,31H,10,12-14H2,(H,29,32)
• InChIKey: VGPWQSQCUHCFMK-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.36
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide (CID 10231564) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide is O=C(Cn1ncccc1=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cccc(I)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide?

The InChIKey is VGPWQSQCUHCFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2IN4O3/c24-17-7-16(8-18(25)11-17)10-20(29-22(32)14-30-23(33)5-2-6-28-30)21(31)13-27-12-15-3-1-4-19(26)9-15/h1-9,11,20-21,27,31H,10,12-14H2,(H,29,32).

What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide?

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide has a molecular weight of 568.36 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide is sourced from PubChem (CID 10231564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).