3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid

C28H33F3N6O5 — CID 117076385

About 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid

3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117076385) has the molecular formula C28H33F3N6O5 and a molecular weight of 590.60 g/mol. Its IUPAC name is 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117076385
• Molecular Formula: C28H33F3N6O5
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.25
• IUPAC Name: 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(-n2nccc2NCCN2CCOCC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32N6O3.C2HF3O2/c33-26(29-22-4-6-23(7-5-22)31-14-18-35-19-15-31)21-2-1-3-24(20-21)32-25(8-9-28-32)27-10-11-30-12-16-34-17-13-30;3-2(4,5)1(6)7/h1-9,20,27H,10-19H2,(H,29,33);(H,6,7)
• InChIKey: RNCSJACZVYXJPD-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 121.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 117076385) is 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(-n2nccc2NCCN2CCOCC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is RNCSJACZVYXJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3.C2HF3O2/c33-26(29-22-4-6-23(7-5-22)31-14-18-35-19-15-31)21-2-1-3-24(20-21)32-25(8-9-28-32)27-10-11-30-12-16-34-17-13-30;3-2(4,5)1(6)7/h1-9,20,27H,10-19H2,(H,29,33);(H,6,7).

What are the key properties of 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?

3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.60 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-N-(4-morpholin-4-ylphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).