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

C33H39F2N5O7S — CID 44519817

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

2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519817) has the molecular formula C33H39F2N5O7S and a molecular weight of 687.77 g/mol. Its IUPAC name is 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
• PubChem CID: 44519817
• Molecular Formula: C33H39F2N5O7S
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.25
• IUPAC Name: 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
• SMILES: CCOCCOC(=O)n1nc(NC(=O)c2ccc(CC(C)N(C)C)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
• InChI: InChI=1S/C33H39F2N5O7S/c1-6-46-13-14-47-33(42)40-30-10-8-25(48(43,44)26-18-23(34)17-24(35)19-26)20-28(30)31(38-40)37-32(41)27-9-7-22(15-21(2)39(3)4)16-29(27)36-11-12-45-5/h7-10,16-21,36H,6,11-15H2,1-5H3,(H,37,38,41)
• InChIKey: IIPZICAWJXSMFH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?

The IUPAC name of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (CID 44519817) is 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.

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

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

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

The InChIKey is IIPZICAWJXSMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O7S/c1-6-46-13-14-47-33(42)40-30-10-8-25(48(43,44)26-18-23(34)17-24(35)19-26)20-28(30)31(38-40)37-32(41)27-9-7-22(15-21(2)39(3)4)16-29(27)36-11-12-45-5/h7-10,16-21,36H,6,11-15H2,1-5H3,(H,37,38,41).

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

2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 687.77 g/mol, XLogP of 4.97, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).