1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide

C23H27F3N6O4S — CID 89148599

About 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide

1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide (PubChem CID 89148599) has the molecular formula C23H27F3N6O4S and a molecular weight of 540.57 g/mol. Its IUPAC name is 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide
• PubChem CID: 89148599
• Molecular Formula: C23H27F3N6O4S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2F)c2c(F)c(F)ccc12)C(=O)NCCS(N)(=O)=O
• InChI: InChI=1S/C23H27F3N6O4S/c1-23(2,3)20(22(34)29-8-9-37(28,35)36)30-21(33)18-14-6-7-15(24)17(26)19(14)32(31-18)11-12-4-5-13(27)10-16(12)25/h4-7,10,20H,8-9,11,27H2,1-3H3,(H,29,34)(H,30,33)(H2,28,35,36)
• InChIKey: WHOAJHDJQHOQLF-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 162.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide?

The IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide (CID 89148599) is 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide.

What is the SMILES notation for 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide?

The canonical SMILES for 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2F)c2c(F)c(F)ccc12)C(=O)NCCS(N)(=O)=O.

What is the InChIKey of 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide?

The InChIKey is WHOAJHDJQHOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4S/c1-23(2,3)20(22(34)29-8-9-37(28,35)36)30-21(33)18-14-6-7-15(24)17(26)19(14)32(31-18)11-12-4-5-13(27)10-16(12)25/h4-7,10,20H,8-9,11,27H2,1-3H3,(H,29,34)(H,30,33)(H2,28,35,36).

What are the key properties of 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide?

1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide is sourced from PubChem (CID 89148599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).