6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

C21H12BrClFN3O2 — CID 135282313

IUPAC6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CN2C(=O)c3cc(Br)cc(F)c3C2(O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H12BrClFN3O2/c22-14-7-17-19(18(24)8-14)21(29,13-2-4-15(23)5-3-13)27(20(17)28)11-16-6-1-12(9-25)10-26-16/h1-8,10,29H,11H2
InChIKeyXYPDGAXZLRSHDL-UHFFFAOYSA-N
MW472.70 g/mol
LogP4.36
Rot. Bonds3

About 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 135282313) has the molecular formula C21H12BrClFN3O2 and a molecular weight of 472.70 g/mol. Its IUPAC name is 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID135282313
Molecular FormulaC21H12BrClFN3O2
Molecular Weight472.70 g/mol
Exact Mass470.98
IUPAC Name6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CN2C(=O)c3cc(Br)cc(F)c3C2(O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H12BrClFN3O2/c22-14-7-17-19(18(24)8-14)21(29,13-2-4-15(23)5-3-13)27(20(17)28)11-16-6-1-12(9-25)10-26-16/h1-8,10,29H,11H2
InChIKeyXYPDGAXZLRSHDL-UHFFFAOYSA-N
XLogP4.36
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 158033861
6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145283241
bis(6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclopentyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile);6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile;bis(6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-(3-methylcyclopentyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile);6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(1S,3S)-3-hydroxycyclopentyl]oxy-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile;6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(1R,3R)-3-hydroxycyclopentyl]oxy-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 165029531
2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one
CID 165082533
6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 142440651
6-[[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282594
6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one
CID 135281646
4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 135281608
6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282834
1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 135283101
6-[[(1R)-1-(4-chlorophenyl)-1-[(1-cyanocyclopropyl)methoxy]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282567
(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid
CID 145283020

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (CID 135282313) is 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(CN2C(=O)c3cc(Br)cc(F)c3C2(O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is XYPDGAXZLRSHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClFN3O2/c22-14-7-17-19(18(24)8-14)21(29,13-2-4-15(23)5-3-13)27(20(17)28)11-16-6-1-12(9-25)10-26-16/h1-8,10,29H,11H2.
What are the key properties of 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?
6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 472.70 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135282313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).