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

C29H30F4N8O2 — CID 165411338

About 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-fluorocyclobutyl)methoxymethyl]-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-[(1-fluorocyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411338) has the molecular formula C29H30F4N8O2 and a molecular weight of 598.61 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-[(1-fluorocyclobutyl)methoxymethyl]-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-[(1-fluorocyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165411338
• Molecular Formula: C29H30F4N8O2
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.24
• IUPAC Name: 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-fluorocyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCC4(F)CCC4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C29H30F4N8O2/c1-4-34-23-10-18(25-20(12-36-40(25)3)26-38-35-16-39(26)2)11-24(37-23)41-13-21-19(27(41)42)8-17(9-22(21)29(31,32)33)14-43-15-28(30)6-5-7-28/h8-12,16H,4-7,13-15H2,1-3H3,(H,34,37)
• InChIKey: ZEDYFBKPTLNRTM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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-[(1-fluorocyclobutyl)methoxymethyl]-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-[(1-fluorocyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411338) is 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[(1-fluorocyclobutyl)methoxymethyl]-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-[(1-fluorocyclobutyl)methoxymethyl]-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-[(1-fluorocyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCC4(F)CCC4)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-[(1-fluorocyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is ZEDYFBKPTLNRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N8O2/c1-4-34-23-10-18(25-20(12-36-40(25)3)26-38-35-16-39(26)2)11-24(37-23)41-13-21-19(27(41)42)8-17(9-22(21)29(31,32)33)14-43-15-28(30)6-5-7-28/h8-12,16H,4-7,13-15H2,1-3H3,(H,34,37).

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-[(1-fluorocyclobutyl)methoxymethyl]-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-[(1-fluorocyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 598.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 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-[(1-fluorocyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).