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

C32H36F2N6O7S — CID 44519308

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

2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519308) has the molecular formula C32H36F2N6O7S and a molecular weight of 686.74 g/mol. Its IUPAC name is 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
• PubChem CID: 44519308
• Molecular Formula: C32H36F2N6O7S
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.23
• IUPAC Name: 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
• SMILES: COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1nn(C(=O)OCCOC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C32H36F2N6O7S/c1-38-9-11-39(12-10-38)23-4-6-26(28(19-23)35-8-13-45-2)31(41)36-30-27-20-24(48(43,44)25-17-21(33)16-22(34)18-25)5-7-29(27)40(37-30)32(42)47-15-14-46-3/h4-7,16-20,35H,8-15H2,1-3H3,(H,36,37,41)
• InChIKey: AZOWZLHZEXIEPK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	3.84
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-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

The IUPAC name of 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (CID 44519308) is 2-methoxyethyl 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-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

The canonical SMILES for 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate is COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1nn(C(=O)OCCOC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.

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

The InChIKey is AZOWZLHZEXIEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O7S/c1-38-9-11-39(12-10-38)23-4-6-26(28(19-23)35-8-13-45-2)31(41)36-30-27-20-24(48(43,44)25-17-21(33)16-22(34)18-25)5-7-29(27)40(37-30)32(42)47-15-14-46-3/h4-7,16-20,35H,8-15H2,1-3H3,(H,36,37,41).

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

2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 686.74 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).