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

C34H38F2N6O7S — CID 67030892

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

2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 67030892) has the molecular formula C34H38F2N6O7S and a molecular weight of 712.78 g/mol. Its IUPAC name is 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
• PubChem CID: 67030892
• Molecular Formula: C34H38F2N6O7S
• Molecular Weight: 712.78 g/mol
• Exact Mass: 712.25
• IUPAC Name: 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
• SMILES: COCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NC2CCOCC2)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
• InChI: InChI=1S/C34H38F2N6O7S/c1-40-9-11-41(12-10-40)25-3-5-28(30(20-25)37-24-7-13-48-14-8-24)33(43)38-32-29-21-26(50(45,46)27-18-22(35)17-23(36)19-27)4-6-31(29)42(39-32)34(44)49-16-15-47-2/h3-6,17-21,24,37H,7-16H2,1-2H3,(H,38,39,43)
• InChIKey: MRODBMISPZTDOY-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.78
LogP ≤ 5	4.37
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-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate?

The IUPAC name of 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate (CID 67030892) is 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate is COCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NC2CCOCC2)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21.

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

The InChIKey is MRODBMISPZTDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O7S/c1-40-9-11-41(12-10-40)25-3-5-28(30(20-25)37-24-7-13-48-14-8-24)33(43)38-32-29-21-26(50(45,46)27-18-22(35)17-23(36)19-27)4-6-31(29)42(39-32)34(44)49-16-15-47-2/h3-6,17-21,24,37H,7-16H2,1-2H3,(H,38,39,43).

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

2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 712.78 g/mol, XLogP of 4.37, 10 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-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 67030892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).