3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one

C19H15BrN4O — CID 5307956

IUPAC3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(Br)cn2)nc1
InChIInChI=1S/C19H15BrN4O/c1-12-6-9-17(22-10-12)24-18(23-16-8-7-13(20)11-21-16)14-4-2-3-5-15(14)19(24)25/h2-11,18H,1H3,(H,21,23)
InChIKeyZGYHUOWXXAKSDH-UHFFFAOYSA-N
MW395.26 g/mol
LogP4.32
Rot. Bonds3

About 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one

3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one (PubChem CID 5307956) has the molecular formula C19H15BrN4O and a molecular weight of 395.26 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
PubChem CID5307956
Molecular FormulaC19H15BrN4O
Molecular Weight395.26 g/mol
Exact Mass394.04
IUPAC Name3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(Br)cn2)nc1
InChIInChI=1S/C19H15BrN4O/c1-12-6-9-17(22-10-12)24-18(23-16-8-7-13(20)11-21-16)14-4-2-3-5-15(14)19(24)25/h2-11,18H,1H3,(H,21,23)
InChIKeyZGYHUOWXXAKSDH-UHFFFAOYSA-N
XLogP4.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one (CID 5307956) is 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(Br)cn2)nc1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The InChIKey is ZGYHUOWXXAKSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O/c1-12-6-9-17(22-10-12)24-18(23-16-8-7-13(20)11-21-16)14-4-2-3-5-15(14)19(24)25/h2-11,18H,1H3,(H,21,23).
What are the key properties of 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one has a molecular weight of 395.26 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 5307956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).