2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C26H22F4N6O2 — CID 165410641

About 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410641) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165410641
• Molecular Formula: C26H22F4N6O2
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C26H22F4N6O2/c1-3-31-22-8-15(17-5-4-16(27)10-18(17)24-34-32-13-35(24)2)9-23(33-22)36-11-20-19(25(36)38)6-14(12-37)7-21(20)26(28,29)30/h4-10,13,37H,3,11-12H2,1-2H3,(H,31,33)
• InChIKey: WBRAHSAQYCTVHW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410641) is 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)n1.

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

The InChIKey is WBRAHSAQYCTVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-3-31-22-8-15(17-5-4-16(27)10-18(17)24-34-32-13-35(24)2)9-23(33-22)36-11-20-19(25(36)38)6-14(12-37)7-21(20)26(28,29)30/h4-10,13,37H,3,11-12H2,1-2H3,(H,31,33).

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

2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 526.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).