1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H16F4N6O4S — CID 11445304

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11445304) has the molecular formula C24H16F4N6O4S and a molecular weight of 560.49 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 11445304
• Molecular Formula: C24H16F4N6O4S
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.09
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12
• InChI: InChI=1S/C24H16F4N6O4S/c25-16-9-12(14-3-1-2-4-20(14)39(30,36)37)5-7-17(16)31-23(35)18-11-21(24(26,27)28)32-34(18)13-6-8-19-15(10-13)22(29)33-38-19/h1-11H,(H2,29,33)(H,31,35)(H2,30,36,37)
• InChIKey: QYJVSZKTSGFHME-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 159.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11445304) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is QYJVSZKTSGFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6O4S/c25-16-9-12(14-3-1-2-4-20(14)39(30,36)37)5-7-17(16)31-23(35)18-11-21(24(26,27)28)32-34(18)13-6-8-19-15(10-13)22(29)33-38-19/h1-11H,(H2,29,33)(H,31,35)(H2,30,36,37).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 560.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11445304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).