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

C40H41BrN12O2 — CID 158615671

IUPAC5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine
SMILESCCN.CCNc1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.O=C1c2ccc(Br)cc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C20H20N6O.C18H14BrN5O.C2H7N/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;19-12-4-7-14-11(8-12)9-23(18(14)25)16-3-1-2-15(21-16)17-22-20-10-24(17)13-5-6-13;1-2-3/h3-6,9-10,12,15,21H,2,7-8,11H2,1H3;1-4,7-8,10,13H,5-6,9H2;2-3H2,1H3
InChIKeyHXIXSFGZITVKKK-UHFFFAOYSA-N
MW801.75 g/mol
LogP6.83
Rot. Bonds8

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

5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine (PubChem CID 158615671) has the molecular formula C40H41BrN12O2 and a molecular weight of 801.75 g/mol. Its IUPAC name is 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine.

Molecular Properties

Compound Name5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine
PubChem CID158615671
Molecular FormulaC40H41BrN12O2
Molecular Weight801.75 g/mol
Exact Mass800.27
IUPAC Name5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine
SMILESCCN.CCNc1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.O=C1c2ccc(Br)cc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C20H20N6O.C18H14BrN5O.C2H7N/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;19-12-4-7-14-11(8-12)9-23(18(14)25)16-3-1-2-15(21-16)17-22-20-10-24(17)13-5-6-13;1-2-3/h3-6,9-10,12,15,21H,2,7-8,11H2,1H3;1-4,7-8,10,13H,5-6,9H2;2-3H2,1H3
InChIKeyHXIXSFGZITVKKK-UHFFFAOYSA-N
XLogP6.83
TPSA165.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.75
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

Preparation of 2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-5-(ethylamino)isoindolin-1-one
CID 135351048
N-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindol-5-yl]acetamide
CID 135351061
N-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindol-5-yl]-1-phenylcyclopropane-1-carboxamide
CID 135351078
5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide
CID 137435765
6-bromo-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
CID 137435710
5-bromo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 137435774
5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 140925384
2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;molecular hydrogen
CID 142450036
6-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 146603472
7-(4-Cyclopropylimidazol-1-yl)-4-fluoro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one
CID 153538847
CID 157582270
CID 157582270
2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(1-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(1-methylpyrazol-3-yl)-2,3-dihydroisoindol-1-one
CID 157645270

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine?
The IUPAC name of 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine (CID 158615671) is 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine.
What is the SMILES notation for 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine?
The canonical SMILES for 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine is CCN.CCNc1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O.O=C1c2ccc(Br)cc2CN1c1cccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine?
The InChIKey is HXIXSFGZITVKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O.C18H14BrN5O.C2H7N/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;19-12-4-7-14-11(8-12)9-23(18(14)25)16-3-1-2-15(21-16)17-22-20-10-24(17)13-5-6-13;1-2-3/h3-6,9-10,12,15,21H,2,7-8,11H2,1H3;1-4,7-8,10,13H,5-6,9H2;2-3H2,1H3.
What are the key properties of 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine?
5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine has a molecular weight of 801.75 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(ethylamino)-3H-isoindol-1-one;ethanamine is sourced from PubChem (CID 158615671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).