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

C26H27F3N8O3 — CID 165410974

IUPAC2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCCO)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C26H27F3N8O3/c1-4-30-21-9-16(23-18(11-32-36(23)3)24-34-31-14-35(24)2)10-22(33-21)37-12-19-17(25(37)39)7-15(13-40-6-5-38)8-20(19)26(27,28)29/h7-11,14,38H,4-6,12-13H2,1-3H3,(H,30,33)
InChIKeyCRILSEGSHIPOEF-UHFFFAOYSA-N
MW556.55 g/mol
LogP3.40
Rot. Bonds9

About 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-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-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410974) has the molecular formula C26H27F3N8O3 and a molecular weight of 556.55 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-(2-hydroxyethoxymethyl)-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-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410974
Molecular FormulaC26H27F3N8O3
Molecular Weight556.55 g/mol
Exact Mass556.22
IUPAC Name2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCCO)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C26H27F3N8O3/c1-4-30-21-9-16(23-18(11-32-36(23)3)24-34-31-14-35(24)2)10-22(33-21)37-12-19-17(25(37)39)7-15(13-40-6-5-38)8-20(19)26(27,28)29/h7-11,14,38H,4-6,12-13H2,1-3H3,(H,30,33)
InChIKeyCRILSEGSHIPOEF-UHFFFAOYSA-N
XLogP3.40
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-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-(2-hydroxyethoxymethyl)-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-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410974) is 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-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-(2-hydroxyethoxymethyl)-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-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COCCO)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-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is CRILSEGSHIPOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O3/c1-4-30-21-9-16(23-18(11-32-36(23)3)24-34-31-14-35(24)2)10-22(33-21)37-12-19-17(25(37)39)7-15(13-40-6-5-38)8-20(19)26(27,28)29/h7-11,14,38H,4-6,12-13H2,1-3H3,(H,30,33).
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-(2-hydroxyethoxymethyl)-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-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 556.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 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-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).