N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride

C22H28ClF4N7O3S — CID 177052169

About N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride

N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride (PubChem CID 177052169) has the molecular formula C22H28ClF4N7O3S and a molecular weight of 582.02 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
• PubChem CID: 177052169
• Molecular Formula: C22H28ClF4N7O3S
• Molecular Weight: 582.02 g/mol
• Exact Mass: 581.16
• IUPAC Name: N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
• SMILES: CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)NCCCCN)cc3F)ncc2C(F)(F)F)cn1.Cl
• InChI: InChI=1S/C22H27F4N7O3S.ClH/c1-21(2,34)13-33-12-14(10-29-33)19-16(22(24,25)26)11-28-20(32-19)31-18-6-5-15(9-17(18)23)37(35,36)30-8-4-3-7-27;/h5-6,9-12,30,34H,3-4,7-8,13,27H2,1-2H3,(H,28,31,32);1H
• InChIKey: KVJZDIRNBKQOBT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.02
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?

The IUPAC name of N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride (CID 177052169) is N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride.

What is the SMILES notation for N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?

The canonical SMILES for N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)NCCCCN)cc3F)ncc2C(F)(F)F)cn1.Cl.

What is the InChIKey of N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?

The InChIKey is KVJZDIRNBKQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N7O3S.ClH/c1-21(2,34)13-33-12-14(10-29-33)19-16(22(24,25)26)11-28-20(32-19)31-18-6-5-15(9-17(18)23)37(35,36)30-8-4-3-7-27;/h5-6,9-12,30,34H,3-4,7-8,13,27H2,1-2H3,(H,28,31,32);1H.

What are the key properties of N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride?

N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride has a molecular weight of 582.02 g/mol, XLogP of 3.45, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 177052169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).