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

C27H29F3N8O2 — CID 165410694

IUPAC2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COC(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H29F3N8O2/c1-6-31-22-9-17(24-19(11-33-37(24)5)25-35-32-14-36(25)4)10-23(34-22)38-12-20-18(26(38)39)7-16(13-40-15(2)3)8-21(20)27(28,29)30/h7-11,14-15H,6,12-13H2,1-5H3,(H,31,34)
InChIKeyRMHICQMUNSLTQL-UHFFFAOYSA-N
MW554.58 g/mol
LogP4.81
Rot. Bonds8

About 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(propan-2-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-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410694) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 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-(propan-2-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-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410694
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COC(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H29F3N8O2/c1-6-31-22-9-17(24-19(11-33-37(24)5)25-35-32-14-36(25)4)10-23(34-22)38-12-20-18(26(38)39)7-16(13-40-15(2)3)8-21(20)27(28,29)30/h7-11,14-15H,6,12-13H2,1-5H3,(H,31,34)
InChIKeyRMHICQMUNSLTQL-UHFFFAOYSA-N
XLogP4.81
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(propan-2-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-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410694) is 2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-(propan-2-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-(propan-2-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-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(COC(C)C)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-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is RMHICQMUNSLTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-6-31-22-9-17(24-19(11-33-37(24)5)25-35-32-14-36(25)4)10-23(34-22)38-12-20-18(26(38)39)7-16(13-40-15(2)3)8-21(20)27(28,29)30/h7-11,14-15H,6,12-13H2,1-5H3,(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-(propan-2-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-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 554.58 g/mol, XLogP of 4.81, 8 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-(propan-2-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).