5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C25H27F5N4O6S — CID 146055456

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

5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055456) has the molecular formula C25H27F5N4O6S and a molecular weight of 606.57 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055456
• Molecular Formula: C25H27F5N4O6S
• Molecular Weight: 606.57 g/mol
• Exact Mass: 606.16
• IUPAC Name: 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1nn(C)c(C)c1CCCN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26F2N4O4S.C2HF3O2/c1-14-18(15(2)29(4)26-14)6-5-11-28(3)21-10-8-17(13-19(21)23(30)31)27-34(32,33)22-12-16(24)7-9-20(22)25;3-2(4,5)1(6)7/h7-10,12-13,27H,5-6,11H2,1-4H3,(H,30,31);(H,6,7)
• InChIKey: FODZIWAIEUJQDX-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 141.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055456) is 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1nn(C)c(C)c1CCCN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is FODZIWAIEUJQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4S.C2HF3O2/c1-14-18(15(2)29(4)26-14)6-5-11-28(3)21-10-8-17(13-19(21)23(30)31)27-34(32,33)22-12-16(24)7-9-20(22)25;3-2(4,5)1(6)7/h7-10,12-13,27H,5-6,11H2,1-4H3,(H,30,31);(H,6,7).

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

5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 606.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).