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

C31H32F3N7O2 — CID 165410812

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

2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(piperidin-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410812) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(piperidin-4-yloxymethyl)-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-(piperidin-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165410812
• Molecular Formula: C31H32F3N7O2
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.26
• IUPAC Name: 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(piperidin-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(COC4CCNCC4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C31H32F3N7O2/c1-3-36-27-14-20(22-6-4-5-7-23(22)29-39-37-18-40(29)2)15-28(38-27)41-16-25-24(30(41)42)12-19(13-26(25)31(32,33)34)17-43-21-8-10-35-11-9-21/h4-7,12-15,18,21,35H,3,8-11,16-17H2,1-2H3,(H,36,38)
• InChIKey: OOILPVLVPSLGDZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(piperidin-4-yloxymethyl)-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-(piperidin-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410812) is 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(piperidin-4-yloxymethyl)-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-(piperidin-4-yloxymethyl)-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-(piperidin-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(COC4CCNCC4)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-(piperidin-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is OOILPVLVPSLGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2/c1-3-36-27-14-20(22-6-4-5-7-23(22)29-39-37-18-40(29)2)15-28(38-27)41-16-25-24(30(41)42)12-19(13-26(25)31(32,33)34)17-43-21-8-10-35-11-9-21/h4-7,12-15,18,21,35H,3,8-11,16-17H2,1-2H3,(H,36,38).

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

2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(piperidin-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 591.64 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(piperidin-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).