5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide

C20H11F5N4O2S2 — CID 154109023

About 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide

5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide (PubChem CID 154109023) has the molecular formula C20H11F5N4O2S2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide
• PubChem CID: 154109023
• Molecular Formula: C20H11F5N4O2S2
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.02
• IUPAC Name: 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide
• SMILES: NS(=O)(=O)c1ccc(C#Cc2cc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)F)n3n2)s1
• InChI: InChI=1S/C20H11F5N4O2S2/c21-19(22)16-10-15(11-1-3-12(4-2-11)20(23,24)25)27-17-9-13(28-29(16)17)5-6-14-7-8-18(32-14)33(26,30)31/h1-4,7-10,19H,(H2,26,30,31)
• InChIKey: LWQBPLVOCRUFSU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 90.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide?

The IUPAC name of 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide (CID 154109023) is 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide is NS(=O)(=O)c1ccc(C#Cc2cc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)F)n3n2)s1.

What is the InChIKey of 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide?

The InChIKey is LWQBPLVOCRUFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F5N4O2S2/c21-19(22)16-10-15(11-1-3-12(4-2-11)20(23,24)25)27-17-9-13(28-29(16)17)5-6-14-7-8-18(32-14)33(26,30)31/h1-4,7-10,19H,(H2,26,30,31).

What are the key properties of 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide?

5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide has a molecular weight of 498.46 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]thiophene-2-sulfonamide is sourced from PubChem (CID 154109023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).