N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C28H22F4N6O5 — CID 24765493

About N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 24765493) has the molecular formula C28H22F4N6O5 and a molecular weight of 598.51 g/mol. Its IUPAC name is N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24765493
• Molecular Formula: C28H22F4N6O5
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.16
• IUPAC Name: N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1-c1nnc(C(F)c2ccc(C(=O)Nc3nn(-c4ccccc4)cc3N)cc2)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H21FN6O3.C2HF3O2/c1-35-21-10-6-5-9-19(21)25-30-31-26(36-25)22(27)16-11-13-17(14-12-16)24(34)29-23-20(28)15-33(32-23)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-15,22H,28H2,1H3,(H,29,32,34);(H,6,7)
• InChIKey: MBQZGDYSDDHGGC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 158.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 24765493) is N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccccc1-c1nnc(C(F)c2ccc(C(=O)Nc3nn(-c4ccccc4)cc3N)cc2)o1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MBQZGDYSDDHGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3.C2HF3O2/c1-35-21-10-6-5-9-19(21)25-30-31-26(36-25)22(27)16-11-13-17(14-12-16)24(34)29-23-20(28)15-33(32-23)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-15,22H,28H2,1H3,(H,29,32,34);(H,6,7).

What are the key properties of N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24765493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).