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

C22H11F6N5O — CID 154188143

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

5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 154188143) has the molecular formula C22H11F6N5O and a molecular weight of 475.35 g/mol. Its IUPAC name is 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 154188143
• Molecular Formula: C22H11F6N5O
• Molecular Weight: 475.35 g/mol
• Exact Mass: 475.09
• IUPAC Name: 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]pyridine-3-carboxamide
• SMILES: NC(=O)c1cncc(C#Cc2cc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3n2)c1
• InChI: InChI=1S/C22H11F6N5O/c23-21(24,25)15-4-2-13(3-5-15)17-9-18(22(26,27)28)33-19(31-17)8-16(32-33)6-1-12-7-14(20(29)34)11-30-10-12/h2-5,7-11H,(H2,29,34)
• InChIKey: DDBOGDKDWDQTHC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 86.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.35
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]pyridine-3-carboxamide (CID 154188143) is 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]pyridine-3-carboxamide is NC(=O)c1cncc(C#Cc2cc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3n2)c1.

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

The InChIKey is DDBOGDKDWDQTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N5O/c23-21(24,25)15-4-2-13(3-5-15)17-9-18(22(26,27)28)33-19(31-17)8-16(32-33)6-1-12-7-14(20(29)34)11-30-10-12/h2-5,7-11H,(H2,29,34).

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

5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 475.35 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 154188143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).