N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C24H31F4N7O3S — CID 177052015

About N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 177052015) has the molecular formula C24H31F4N7O3S and a molecular weight of 573.62 g/mol. Its IUPAC name is N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 177052015
• Molecular Formula: C24H31F4N7O3S
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)NCCCCCCN)cc3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C24H31F4N7O3S/c1-23(2,36)15-35-14-16(12-31-35)21-18(24(26,27)28)13-30-22(34-21)33-20-8-7-17(11-19(20)25)39(37,38)32-10-6-4-3-5-9-29/h7-8,11-14,32,36H,3-6,9-10,15,29H2,1-2H3,(H,30,33,34)
• InChIKey: WIZLGJCJTOLLRV-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	3.81
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-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 177052015) is N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)NCCCCCCN)cc3F)ncc2C(F)(F)F)cn1.

What is the InChIKey of N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is WIZLGJCJTOLLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N7O3S/c1-23(2,36)15-35-14-16(12-31-35)21-18(24(26,27)28)13-30-22(34-21)33-20-8-7-17(11-19(20)25)39(37,38)32-10-6-4-3-5-9-29/h7-8,11-14,32,36H,3-6,9-10,15,29H2,1-2H3,(H,30,33,34).

What are the key properties of N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 573.62 g/mol, XLogP of 3.81, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 177052015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).