N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide

C33H30F2N4O4S — CID 129281297

About N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide

N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide (PubChem CID 129281297) has the molecular formula C33H30F2N4O4S and a molecular weight of 616.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide
• PubChem CID: 129281297
• Molecular Formula: C33H30F2N4O4S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.20
• IUPAC Name: N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide
• SMILES: COCCNCc1ccc(-c2cc3cccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccc(F)cc5)cc4F)c3s2)nc1
• InChI: InChI=1S/C33H30F2N4O4S/c1-39(25-10-7-23(34)8-11-25)32(41)18-31(40)38-24-9-13-28(26(35)17-24)43-29-5-3-4-22-16-30(44-33(22)29)27-12-6-21(20-37-27)19-36-14-15-42-2/h3-13,16-17,20,36H,14-15,18-19H2,1-2H3,(H,38,40)
• InChIKey: BGLSLVFMCWEVDW-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide?

The IUPAC name of N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide (CID 129281297) is N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide.

What is the SMILES notation for N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide?

The canonical SMILES for N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide is COCCNCc1ccc(-c2cc3cccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccc(F)cc5)cc4F)c3s2)nc1.

What is the InChIKey of N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide?

The InChIKey is BGLSLVFMCWEVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4O4S/c1-39(25-10-7-23(34)8-11-25)32(41)18-31(40)38-24-9-13-28(26(35)17-24)43-29-5-3-4-22-16-30(44-33(22)29)27-12-6-21(20-37-27)19-36-14-15-42-2/h3-13,16-17,20,36H,14-15,18-19H2,1-2H3,(H,38,40).

What are the key properties of N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide?

N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide has a molecular weight of 616.69 g/mol, XLogP of 6.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide is sourced from PubChem (CID 129281297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).