3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C23H15F9N4O — CID 11272593

About 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 11272593) has the molecular formula C23H15F9N4O and a molecular weight of 534.38 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• PubChem CID: 11272593
• Molecular Formula: C23H15F9N4O
• Molecular Weight: 534.38 g/mol
• Exact Mass: 534.11
• IUPAC Name: 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• SMILES: Cc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)c(OCC(F)(F)F)c4)nc23)cc(C)n1
• InChI: InChI=1S/C23H15F9N4O/c1-11-5-14(6-12(2)34-11)15-9-33-36-19(23(30,31)32)8-17(35-20(15)36)13-3-4-16(22(27,28)29)18(7-13)37-10-21(24,25)26/h3-9H,10H2,1-2H3
• InChIKey: PFAAANYOGHBUKJ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 52.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.38
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 11272593) is 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)c(OCC(F)(F)F)c4)nc23)cc(C)n1.

What is the InChIKey of 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?

The InChIKey is PFAAANYOGHBUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F9N4O/c1-11-5-14(6-12(2)34-11)15-9-33-36-19(23(30,31)32)8-17(35-20(15)36)13-3-4-16(22(27,28)29)18(7-13)37-10-21(24,25)26/h3-9H,10H2,1-2H3.

What are the key properties of 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?

3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 534.38 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethyl-4-pyridinyl)-5-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 11272593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).