2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C21H20F3N5O3 — CID 139360387

IUPAC2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CCc1cc(OCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H20F3N5O3/c1-28-12-25-27-17(28)6-5-13-9-18(26-19(10-13)32-8-7-30)29-11-15-14(20(29)31)3-2-4-16(15)21(22,23)24/h2-4,9-10,12,30H,5-8,11H2,1H3
InChIKeyJZKQQYXLQNODAP-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.55
Rot. Bonds7

About 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360387) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360387
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CCc1cc(OCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H20F3N5O3/c1-28-12-25-27-17(28)6-5-13-9-18(26-19(10-13)32-8-7-30)29-11-15-14(20(29)31)3-2-4-16(15)21(22,23)24/h2-4,9-10,12,30H,5-8,11H2,1H3
InChIKeyJZKQQYXLQNODAP-UHFFFAOYSA-N
XLogP2.55
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-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-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360387) is 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CCc1cc(OCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JZKQQYXLQNODAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-28-12-25-27-17(28)6-5-13-9-18(26-19(10-13)32-8-7-30)29-11-15-14(20(29)31)3-2-4-16(15)21(22,23)24/h2-4,9-10,12,30H,5-8,11H2,1H3.
What are the key properties of 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 447.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-hydroxyethoxy)-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).