2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C27H33F3N4O6S — CID 146055776

About 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055776) has the molecular formula C27H33F3N4O6S and a molecular weight of 598.64 g/mol. Its IUPAC name is 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055776
• Molecular Formula: C27H33F3N4O6S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.21
• IUPAC Name: 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32N4O4S.C2HF3O2/c1-7-10-29-21(13-19(5)26-29)15-28(6)23-9-8-20(14-22(23)25(30)31)27-34(32,33)24-17(3)11-16(2)12-18(24)4;3-2(4,5)1(6)7/h8-9,11-14,27H,7,10,15H2,1-6H3,(H,30,31);(H,6,7)
• InChIKey: QMICPFPZLOBPPS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 141.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	5.30
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 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055776) is 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QMICPFPZLOBPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S.C2HF3O2/c1-7-10-29-21(13-19(5)26-29)15-28(6)23-9-8-20(14-22(23)25(30)31)27-34(32,33)24-17(3)11-16(2)12-18(24)4;3-2(4,5)1(6)7/h8-9,11-14,27H,7,10,15H2,1-6H3,(H,30,31);(H,6,7).

What are the key properties of 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 598.64 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).