[2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate

C24H21F5N4O4S — CID 137276128

About [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate

[2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate (PubChem CID 137276128) has the molecular formula C24H21F5N4O4S and a molecular weight of 556.51 g/mol. Its IUPAC name is [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate
• PubChem CID: 137276128
• Molecular Formula: C24H21F5N4O4S
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.12
• IUPAC Name: [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC(F)(F)c2nn(C(C)c3ccc(C(F)(F)F)cc3)c3nc(C)[nH]c(=O)c23)cc1
• InChI: InChI=1S/C24H21F5N4O4S/c1-13-4-10-18(11-5-13)38(35,36)37-12-23(25,26)20-19-21(30-15(3)31-22(19)34)33(32-20)14(2)16-6-8-17(9-7-16)24(27,28)29/h4-11,14H,12H2,1-3H3,(H,30,31,34)
• InChIKey: SFUQLHZRVSJCKB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate?

The IUPAC name of [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate (CID 137276128) is [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)(F)c2nn(C(C)c3ccc(C(F)(F)F)cc3)c3nc(C)[nH]c(=O)c23)cc1.

What is the InChIKey of [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate?

The InChIKey is SFUQLHZRVSJCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N4O4S/c1-13-4-10-18(11-5-13)38(35,36)37-12-23(25,26)20-19-21(30-15(3)31-22(19)34)33(32-20)14(2)16-6-8-17(9-7-16)24(27,28)29/h4-11,14H,12H2,1-3H3,(H,30,31,34).

What are the key properties of [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate?

[2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 556.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137276128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).