5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine

C23H15F6N5O — CID 86608089

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

5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine (PubChem CID 86608089) has the molecular formula C23H15F6N5O and a molecular weight of 491.40 g/mol. Its IUPAC name is 5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine
• PubChem CID: 86608089
• Molecular Formula: C23H15F6N5O
• Molecular Weight: 491.40 g/mol
• Exact Mass: 491.12
• IUPAC Name: 5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine
• SMILES: CCOc1cc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(N)nc4)c3n2)ccc1C(F)(F)F
• InChI: InChI=1S/C23H15F6N5O/c1-2-35-18-9-14(6-7-16(18)22(24,25)26)17-10-19(23(27,28)29)34-21(33-17)15(12-32-34)5-3-13-4-8-20(30)31-11-13/h4,6-12H,2H2,1H3,(H2,30,31)
• InChIKey: GYDSVYJAUKFITQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 78.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.40
LogP ≤ 5	5.21
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-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine?

The IUPAC name of 5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine (CID 86608089) is 5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine.

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

The canonical SMILES for 5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine is CCOc1cc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(N)nc4)c3n2)ccc1C(F)(F)F.

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

The InChIKey is GYDSVYJAUKFITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N5O/c1-2-35-18-9-14(6-7-16(18)22(24,25)26)17-10-19(23(27,28)29)34-21(33-17)15(12-32-34)5-3-13-4-8-20(30)31-11-13/h4,6-12H,2H2,1H3,(H2,30,31).

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

5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine has a molecular weight of 491.40 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 86608089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).