2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen

C20H22N6O — CID 142450036

IUPAC2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen
SMILESCCNc1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.[H][H]
InChIInChI=1S/C20H20N6O.H2/c1-2-21-14-6-9-16-13(10-14)11-25(20(16)27)18-5-3-4-17(23-18)19-24-22-12-26(19)15-7-8-15;/h3-6,9-10,12,15,21H,2,7-8,11H2,1H3;1H
InChIKeyQCCFGXFYUNLLTG-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.51
Rot. Bonds5

About 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen (PubChem CID 142450036) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen.

Molecular Properties

Compound Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen
PubChem CID142450036
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen
SMILESCCNc1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.[H][H]
InChIInChI=1S/C20H20N6O.H2/c1-2-21-14-6-9-16-13(10-14)11-25(20(16)27)18-5-3-4-17(23-18)19-24-22-12-26(19)15-7-8-15;/h3-6,9-10,12,15,21H,2,7-8,11H2,1H3;1H
InChIKeyQCCFGXFYUNLLTG-UHFFFAOYSA-N
XLogP3.51
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen with MolForge

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Related Compounds

Selonsertib
CID 71245288
4-((R)-1-Aminopropyl)-2-(6-((S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-2-yl)-6-((R)-2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 163557606
Discontinued See A191400
CID 71450146
3-(((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)amino)-N-(2-(trifluoromethyl)benzyl)benzamide
CID 11677079
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
6-(dimethylamino)-4-((methylamino)methyl)-2-(6-(4-(propan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-1H,2H,3H-pyrrolo(3,4-c)pyridin-1-one
CID 146572046
6-[methyl(propan-2-yl)amino]-2-[6-(5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-4-[(methylamino)methyl]-1H,2H,3H-pyrrolo[3,4-c]pyridin-1-one
CID 146572180
US11142525, Example 46
CID 146572044
US11142525, Example 107
CID 146611033
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
CID 157038858
2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053602
US11684616, Example 10
CID 157026891

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen?
The IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen (CID 142450036) is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen.
What is the SMILES notation for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen?
The canonical SMILES for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen is CCNc1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.[H][H].
What is the InChIKey of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen?
The InChIKey is QCCFGXFYUNLLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O.H2/c1-2-21-14-6-9-16-13(10-14)11-25(20(16)27)18-5-3-4-17(23-18)19-24-22-12-26(19)15-7-8-15;/h3-6,9-10,12,15,21H,2,7-8,11H2,1H3;1H.
What are the key properties of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen?
2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen has a molecular weight of 362.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen is sourced from PubChem (CID 142450036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).