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

C24H28F4N6O3S — CID 177052010

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

N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 177052010) has the molecular formula C24H28F4N6O3S and a molecular weight of 556.59 g/mol. Its IUPAC name is N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 177052010
• Molecular Formula: C24H28F4N6O3S
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.19
• IUPAC Name: N-cyclohexyl-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)NC4CCCCC4)cc3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C24H28F4N6O3S/c1-23(2,35)14-34-13-15(11-30-34)21-18(24(26,27)28)12-29-22(32-21)31-20-9-8-17(10-19(20)25)38(36,37)33-16-6-4-3-5-7-16/h8-13,16,33,35H,3-7,14H2,1-2H3,(H,29,31,32)
• InChIKey: BRTGMGFQXRSDLZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 177052010) is N-cyclohexyl-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-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-cyclohexyl-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)NC4CCCCC4)cc3F)ncc2C(F)(F)F)cn1.

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

The InChIKey is BRTGMGFQXRSDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N6O3S/c1-23(2,35)14-34-13-15(11-30-34)21-18(24(26,27)28)12-29-22(32-21)31-20-9-8-17(10-19(20)25)38(36,37)33-16-6-4-3-5-7-16/h8-13,16,33,35H,3-7,14H2,1-2H3,(H,29,31,32).

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

N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 556.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 177052010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).