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

C34H40F2N6O8S — CID 44519478

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

2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519478) has the molecular formula C34H40F2N6O8S and a molecular weight of 730.79 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
• PubChem CID: 44519478
• Molecular Formula: C34H40F2N6O8S
• Molecular Weight: 730.79 g/mol
• Exact Mass: 730.26
• IUPAC Name: 2-(2-methoxyethoxy)ethyl 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)OCCOCCOC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C34H40F2N6O8S/c1-40-9-11-41(12-10-40)25-4-6-28(30(21-25)37-8-13-47-2)33(43)38-32-29-22-26(51(45,46)27-19-23(35)18-24(36)20-27)5-7-31(29)42(39-32)34(44)50-17-16-49-15-14-48-3/h4-7,18-22,37H,8-17H2,1-3H3,(H,38,39,43)
• InChIKey: KAZLTTWJZGUROA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 153.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.79
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (CID 44519478) is 2-(2-methoxyethoxy)ethyl 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-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl 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)OCCOCCOC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.

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

The InChIKey is KAZLTTWJZGUROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N6O8S/c1-40-9-11-41(12-10-40)25-4-6-28(30(21-25)37-8-13-47-2)33(43)38-32-29-22-26(51(45,46)27-19-23(35)18-24(36)20-27)5-7-31(29)42(39-32)34(44)50-17-16-49-15-14-48-3/h4-7,18-22,37H,8-17H2,1-3H3,(H,38,39,43).

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

2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 730.79 g/mol, XLogP of 3.86, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).