2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate

C33H38F2N6O7S — CID 44519309

About 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate

2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519309) has the molecular formula C33H38F2N6O7S and a molecular weight of 700.77 g/mol. Its IUPAC name is 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
• PubChem CID: 44519309
• Molecular Formula: C33H38F2N6O7S
• Molecular Weight: 700.77 g/mol
• Exact Mass: 700.25
• IUPAC Name: 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
• SMILES: CCOCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
• InChI: InChI=1S/C33H38F2N6O7S/c1-4-47-15-16-48-33(43)41-30-8-6-25(49(44,45)26-18-22(34)17-23(35)19-26)21-28(30)31(38-41)37-32(42)27-7-5-24(20-29(27)36-9-14-46-3)40-12-10-39(2)11-13-40/h5-8,17-21,36H,4,9-16H2,1-3H3,(H,37,38,42)
• InChIKey: XUQKBJFPLUCCOB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.77
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

The IUPAC name of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (CID 44519309) is 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate.

What is the SMILES notation for 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

The canonical SMILES for 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate is CCOCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21.

What is the InChIKey of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

The InChIKey is XUQKBJFPLUCCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O7S/c1-4-47-15-16-48-33(43)41-30-8-6-25(49(44,45)26-18-22(34)17-23(35)19-26)21-28(30)31(38-41)37-32(42)27-7-5-24(20-29(27)36-9-14-46-3)40-12-10-39(2)11-13-40/h5-8,17-21,36H,4,9-16H2,1-3H3,(H,37,38,42).

What are the key properties of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 700.77 g/mol, XLogP of 4.23, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).