[4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate

C21H24F4N6O4S — CID 90215434

About [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate

[4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate (PubChem CID 90215434) has the molecular formula C21H24F4N6O4S and a molecular weight of 532.52 g/mol. Its IUPAC name is [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate
• PubChem CID: 90215434
• Molecular Formula: C21H24F4N6O4S
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.15
• IUPAC Name: [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate
• SMILES: Cc1nc(C(F)(F)F)cn1C(CCOS(C)(=O)=O)C(=O)Nc1cnn(-c2ccc(F)cc2)c1N(C)C
• InChI: InChI=1S/C21H24F4N6O4S/c1-13-27-18(21(23,24)25)12-30(13)17(9-10-35-36(4,33)34)19(32)28-16-11-26-31(20(16)29(2)3)15-7-5-14(22)6-8-15/h5-8,11-12,17H,9-10H2,1-4H3,(H,28,32)
• InChIKey: RDZBEWDHRUMJOZ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate?

The IUPAC name of [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate (CID 90215434) is [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate.

What is the SMILES notation for [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate?

The canonical SMILES for [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate is Cc1nc(C(F)(F)F)cn1C(CCOS(C)(=O)=O)C(=O)Nc1cnn(-c2ccc(F)cc2)c1N(C)C.

What is the InChIKey of [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate?

The InChIKey is RDZBEWDHRUMJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N6O4S/c1-13-27-18(21(23,24)25)12-30(13)17(9-10-35-36(4,33)34)19(32)28-16-11-26-31(20(16)29(2)3)15-7-5-14(22)6-8-15/h5-8,11-12,17H,9-10H2,1-4H3,(H,28,32).

What are the key properties of [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate?

[4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate has a molecular weight of 532.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(dimethylamino)-1-(4-fluorophenyl)pyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate is sourced from PubChem (CID 90215434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).