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

C₂₇H₂₅F₃N₆O₂ — CID 165410581

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

2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410581) has the molecular formula C₂₇H₂₅F₃N₆O₂ and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165410581
• Molecular Formula: C₂₇H₂₅F₃N₆O₂
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(COC)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C27H25F3N6O2/c1-4-31-23-11-17(18-7-5-6-8-19(18)25-34-32-15-35(25)2)12-24(33-23)36-13-21-20(26(36)37)9-16(14-38-3)10-22(21)27(28,29)30/h5-12,15H,4,13-14H2,1-3H3,(H,31,33)
• InChIKey: MGDQTALOGQVWPK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410581) is 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(COC)cc3C(F)(F)F)C2=O)n1.

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

The InChIKey is MGDQTALOGQVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-4-31-23-11-17(18-7-5-6-8-19(18)25-34-32-15-35(25)2)12-24(33-23)36-13-21-20(26(36)37)9-16(14-38-3)10-22(21)27(28,29)30/h5-12,15H,4,13-14H2,1-3H3,(H,31,33).

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

2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 522.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(methoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165410581 — identifiers, structure, computed properties (public domain)

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