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

C25H18F4N6O4S — CID 10166923

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10166923) has the molecular formula C25H18F4N6O4S and a molecular weight of 574.52 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 10166923
• Molecular Formula: C25H18F4N6O4S
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.10
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1F
• InChI: InChI=1S/C25H18F4N6O4S/c1-31-40(37,38)21-5-3-2-4-16(21)15-8-6-13(10-18(15)26)32-24(36)19-12-22(25(27,28)29)33-35(19)14-7-9-20-17(11-14)23(30)34-39-20/h2-12,31H,1H3,(H2,30,34)(H,32,36)
• InChIKey: PSJQUNHXMVQQJU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 145.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	4.58
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-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10166923) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1F.

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

The InChIKey is PSJQUNHXMVQQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O4S/c1-31-40(37,38)21-5-3-2-4-16(21)15-8-6-13(10-18(15)26)32-24(36)19-12-22(25(27,28)29)33-35(19)14-7-9-20-17(11-14)23(30)34-39-20/h2-12,31H,1H3,(H2,30,34)(H,32,36).

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 574.52 g/mol, XLogP of 4.58, 6 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-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10166923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).