1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H18F9N7O8S — CID 22288719

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22288719) has the molecular formula C27H18F9N7O8S and a molecular weight of 771.53 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 22288719
• Molecular Formula: C27H18F9N7O8S
• Molecular Weight: 771.53 g/mol
• Exact Mass: 771.08
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H16F3N7O4S.2C2HF3O2/c24-23(25,26)19-10-16(33(31-19)13-6-7-17-15(9-13)21(27)32-37-17)22(34)30-20-8-5-12(11-29-20)14-3-1-2-4-18(14)38(28,35)36;2*3-2(4,5)1(6)7/h1-11H,(H2,27,32)(H2,28,35,36)(H,29,30,34);2*(H,6,7)
• InChIKey: AFANEEVFMRYXMH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 246.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.53
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 22288719) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AFANEEVFMRYXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O4S.2C2HF3O2/c24-23(25,26)19-10-16(33(31-19)13-6-7-17-15(9-13)21(27)32-37-17)22(34)30-20-8-5-12(11-29-20)14-3-1-2-4-18(14)38(28,35)36;2*3-2(4,5)1(6)7/h1-11H,(H2,27,32)(H2,28,35,36)(H,29,30,34);2*(H,6,7).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 771.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22288719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).