2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one

C23H21F3N8O2 — CID 165410758

About 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410758) has the molecular formula C23H21F3N8O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165410758
• Molecular Formula: C23H21F3N8O2
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.17
• IUPAC Name: 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(O)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C23H21F3N8O2/c1-4-27-18-5-12(20-15(9-29-33(20)3)21-31-28-11-32(21)2)6-19(30-18)34-10-16-14(22(34)36)7-13(35)8-17(16)23(24,25)26/h5-9,11,35H,4,10H2,1-3H3,(H,27,30)
• InChIKey: PDJSOOVAAWXWPX-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 113.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410758) is 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(O)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is PDJSOOVAAWXWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O2/c1-4-27-18-5-12(20-15(9-29-33(20)3)21-31-28-11-32(21)2)6-19(30-18)34-10-16-14(22(34)36)7-13(35)8-17(16)23(24,25)26/h5-9,11,35H,4,10H2,1-3H3,(H,27,30).

What are the key properties of 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 498.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-hydroxy-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).