4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide

C26H26F2IN5O3 — CID 46196196

About 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide (PubChem CID 46196196) has the molecular formula C26H26F2IN5O3 and a molecular weight of 621.43 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
• PubChem CID: 46196196
• Molecular Formula: C26H26F2IN5O3
• Molecular Weight: 621.43 g/mol
• Exact Mass: 621.10
• IUPAC Name: 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
• SMILES: CN1CCN(CC(=O)Nc2cccc(Oc3cc(F)cc(Nc4ccc(I)cc4F)c3C(N)=O)c2)CC1
• InChI: InChI=1S/C26H26F2IN5O3/c1-33-7-9-34(10-8-33)15-24(35)31-18-3-2-4-19(14-18)37-23-12-16(27)11-22(25(23)26(30)36)32-21-6-5-17(29)13-20(21)28/h2-6,11-14,32H,7-10,15H2,1H3,(H2,30,36)(H,31,35)
• InChIKey: XJNWJGKZMBBRGU-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 99.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.43
LogP ≤ 5	4.39
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 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide?

The IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide (CID 46196196) is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide.

What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide?

The canonical SMILES for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide is CN1CCN(CC(=O)Nc2cccc(Oc3cc(F)cc(Nc4ccc(I)cc4F)c3C(N)=O)c2)CC1.

What is the InChIKey of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide?

The InChIKey is XJNWJGKZMBBRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2IN5O3/c1-33-7-9-34(10-8-33)15-24(35)31-18-3-2-4-19(14-18)37-23-12-16(27)11-22(25(23)26(30)36)32-21-6-5-17(29)13-20(21)28/h2-6,11-14,32H,7-10,15H2,1H3,(H2,30,36)(H,31,35).

What are the key properties of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide?

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide has a molecular weight of 621.43 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide is sourced from PubChem (CID 46196196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).