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

C22H11F6N5O — CID 11852032

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

5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 11852032) 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-3-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 11852032
• 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-3-yl]ethynyl]pyridine-3-carboxamide
• SMILES: NC(=O)c1cncc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1
• InChI: InChI=1S/C22H11F6N5O/c23-21(24,25)16-5-3-13(4-6-16)17-8-18(22(26,27)28)33-20(32-17)14(11-31-33)2-1-12-7-15(19(29)34)10-30-9-12/h3-11H,(H2,29,34)
• InChIKey: LDMMJQPJBWUHBZ-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-3-yl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-carboxamide (CID 11852032) is 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-carboxamide is NC(=O)c1cncc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1.

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

The InChIKey is LDMMJQPJBWUHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N5O/c23-21(24,25)16-5-3-13(4-6-16)17-8-18(22(26,27)28)33-20(32-17)14(11-31-33)2-1-12-7-15(19(29)34)10-30-9-12/h3-11H,(H2,29,34).

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

5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-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-3-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 11852032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).