2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride

C21H15BrClF2N3O2 — CID 90280365

IUPAC2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride
SMILESCl.NC(Cc1ncc(N2C(=O)c3ccccc3C2=O)cc1Br)c1cc(F)cc(F)c1
InChIInChI=1S/C21H14BrF2N3O2.ClH/c22-17-8-14(27-20(28)15-3-1-2-4-16(15)21(27)29)10-26-19(17)9-18(25)11-5-12(23)7-13(24)6-11;/h1-8,10,18H,9,25H2;1H
InChIKeyXSUAOMMJQCMNHF-UHFFFAOYSA-N
MW494.72 g/mol
LogP4.59
Rot. Bonds4

About 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride

2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride (PubChem CID 90280365) has the molecular formula C21H15BrClF2N3O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride
PubChem CID90280365
Molecular FormulaC21H15BrClF2N3O2
Molecular Weight494.72 g/mol
Exact Mass493.00
IUPAC Name2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride
SMILESCl.NC(Cc1ncc(N2C(=O)c3ccccc3C2=O)cc1Br)c1cc(F)cc(F)c1
InChIInChI=1S/C21H14BrF2N3O2.ClH/c22-17-8-14(27-20(28)15-3-1-2-4-16(15)21(27)29)10-26-19(17)9-18(25)11-5-12(23)7-13(24)6-11;/h1-8,10,18H,9,25H2;1H
InChIKeyXSUAOMMJQCMNHF-UHFFFAOYSA-N
XLogP4.59
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride (CID 90280365) is 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride is Cl.NC(Cc1ncc(N2C(=O)c3ccccc3C2=O)cc1Br)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is XSUAOMMJQCMNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2N3O2.ClH/c22-17-8-14(27-20(28)15-3-1-2-4-16(15)21(27)29)10-26-19(17)9-18(25)11-5-12(23)7-13(24)6-11;/h1-8,10,18H,9,25H2;1H.
What are the key properties of 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride?
2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 494.72 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 90280365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).