6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid

C22H12F6N4O4S — CID 87440865

About 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid

6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid (PubChem CID 87440865) has the molecular formula C22H12F6N4O4S and a molecular weight of 542.42 g/mol. Its IUPAC name is 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid.

Molecular Properties

• Compound Name: 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid
• PubChem CID: 87440865
• Molecular Formula: C22H12F6N4O4S
• Molecular Weight: 542.42 g/mol
• Exact Mass: 542.05
• IUPAC Name: 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid
• SMILES: COc1ncc(S(=O)(=O)O)cc1C#Cc1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
• InChI: InChI=1S/C22H12F6N4O4S/c1-36-20-13(8-16(11-29-20)37(33,34)35)2-3-14-10-30-32-18(22(26,27)28)9-17(31-19(14)32)12-4-6-15(7-5-12)21(23,24)25/h4-11H,1H3,(H,33,34,35)
• InChIKey: ZYEYKTKFZUDMQO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid?

The IUPAC name of 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid (CID 87440865) is 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid.

What is the SMILES notation for 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid?

The canonical SMILES for 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid is COc1ncc(S(=O)(=O)O)cc1C#Cc1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.

What is the InChIKey of 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid?

The InChIKey is ZYEYKTKFZUDMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N4O4S/c1-36-20-13(8-16(11-29-20)37(33,34)35)2-3-14-10-30-32-18(22(26,27)28)9-17(31-19(14)32)12-4-6-15(7-5-12)21(23,24)25/h4-11H,1H3,(H,33,34,35).

What are the key properties of 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid?

6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid has a molecular weight of 542.42 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid is sourced from PubChem (CID 87440865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).