5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C25H26F4N4O5 — CID 146065554

About 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146065554) has the molecular formula C25H26F4N4O5 and a molecular weight of 538.50 g/mol. Its IUPAC name is 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146065554
• Molecular Formula: C25H26F4N4O5
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.18
• IUPAC Name: 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1nn(C)c(C)c1CCN(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25FN4O3.C2HF3O2/c1-14-19(15(2)28(4)26-14)11-12-27(3)21-10-9-18(13-20(21)23(30)31)25-22(29)16-5-7-17(24)8-6-16;3-2(4,5)1(6)7/h5-10,13H,11-12H2,1-4H3,(H,25,29)(H,30,31);(H,6,7)
• InChIKey: SYRXMUOPXZTFIO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 124.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146065554) is 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1nn(C)c(C)c1CCN(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SYRXMUOPXZTFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3.C2HF3O2/c1-14-19(15(2)28(4)26-14)11-12-27(3)21-10-9-18(13-20(21)23(30)31)25-22(29)16-5-7-17(24)8-6-16;3-2(4,5)1(6)7/h5-10,13H,11-12H2,1-4H3,(H,25,29)(H,30,31);(H,6,7).

What are the key properties of 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146065554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).