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

C26H28F4N4O5 — CID 146060906

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

2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060906) has the molecular formula C26H28F4N4O5 and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060906
• Molecular Formula: C26H28F4N4O5
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCn1nc(C)c(CCN(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)O)c1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27FN4O3.C2HF3O2/c1-5-29-16(3)20(15(2)27-29)12-13-28(4)22-11-10-19(14-21(22)24(31)32)26-23(30)17-6-8-18(25)9-7-17;3-2(4,5)1(6)7/h6-11,14H,5,12-13H2,1-4H3,(H,26,30)(H,31,32);(H,6,7)
• InChIKey: RBHVGBHIYJYLIW-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 124.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	4.92
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 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060906) is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is CCn1nc(C)c(CCN(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)O)c1C.O=C(O)C(F)(F)F.

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

The InChIKey is RBHVGBHIYJYLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3.C2HF3O2/c1-5-29-16(3)20(15(2)27-29)12-13-28(4)22-11-10-19(14-21(22)24(31)32)26-23(30)17-6-8-18(25)9-7-17;3-2(4,5)1(6)7/h6-11,14H,5,12-13H2,1-4H3,(H,26,30)(H,31,32);(H,6,7).

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

2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 552.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).