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

C27H27F3N8O3 — CID 165411570

IUPAC2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COC4COC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H27F3N8O3/c1-4-31-22-7-16(24-19(9-33-37(24)3)25-35-32-14-36(25)2)8-23(34-22)38-10-20-18(26(38)39)5-15(6-21(20)27(28,29)30)11-41-17-12-40-13-17/h5-9,14,17H,4,10-13H2,1-3H3,(H,31,34)
InChIKeyCTQLFLJLLUXQLZ-UHFFFAOYSA-N
MW568.56 g/mol
LogP3.80
Rot. Bonds8

About 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411570) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 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-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411570
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Name2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COC4COC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H27F3N8O3/c1-4-31-22-7-16(24-19(9-33-37(24)3)25-35-32-14-36(25)2)8-23(34-22)38-10-20-18(26(38)39)5-15(6-21(20)27(28,29)30)11-41-17-12-40-13-17/h5-9,14,17H,4,10-13H2,1-3H3,(H,31,34)
InChIKeyCTQLFLJLLUXQLZ-UHFFFAOYSA-N
XLogP3.80
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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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-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411570) is 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COC4COC4)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-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is CTQLFLJLLUXQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-4-31-22-7-16(24-19(9-33-37(24)3)25-35-32-14-36(25)2)8-23(34-22)38-10-20-18(26(38)39)5-15(6-21(20)27(28,29)30)11-41-17-12-40-13-17/h5-9,14,17H,4,10-13H2,1-3H3,(H,31,34).
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-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 568.56 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(oxetan-3-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).