2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate

C34H39F2N5O7S — CID 67202432

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

2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 67202432) has the molecular formula C34H39F2N5O7S and a molecular weight of 699.78 g/mol. Its IUPAC name is 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
• PubChem CID: 67202432
• Molecular Formula: C34H39F2N5O7S
• Molecular Weight: 699.78 g/mol
• Exact Mass: 699.25
• IUPAC Name: 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
• SMILES: CCOCCOC(=O)n1nc(NC(=O)c2ccc(CCN(C)C)cc2NC2CCOCC2)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
• InChI: InChI=1S/C34H39F2N5O7S/c1-4-46-15-16-48-34(43)41-31-8-6-26(49(44,45)27-19-23(35)18-24(36)20-27)21-29(31)32(39-41)38-33(42)28-7-5-22(9-12-40(2)3)17-30(28)37-25-10-13-47-14-11-25/h5-8,17-21,25,37H,4,9-16H2,1-3H3,(H,38,39,42)
• InChIKey: BJMIOBGZUBRPJP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.78
LogP ≤ 5	5.12
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)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate?

The IUPAC name of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate (CID 67202432) is 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate.

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

The canonical SMILES for 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate is CCOCCOC(=O)n1nc(NC(=O)c2ccc(CCN(C)C)cc2NC2CCOCC2)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)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate?

The InChIKey is BJMIOBGZUBRPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N5O7S/c1-4-46-15-16-48-34(43)41-31-8-6-26(49(44,45)27-19-23(35)18-24(36)20-27)21-29(31)32(39-41)38-33(42)28-7-5-22(9-12-40(2)3)17-30(28)37-25-10-13-47-14-11-25/h5-8,17-21,25,37H,4,9-16H2,1-3H3,(H,38,39,42).

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

2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 699.78 g/mol, XLogP of 5.12, 13 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)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 67202432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).