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

C28H24BrClFN3O2 — CID 158033861

IUPAC6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
SMILESCCC1CCCC1OC1(c2ccc(Cl)cc2)c2c(F)cc(Br)cc2C(=O)N1Cc1ccc(C#N)cn1
InChIInChI=1S/C28H24BrClFN3O2/c1-2-18-4-3-5-25(18)36-28(19-7-9-21(30)10-8-19)26-23(12-20(29)13-24(26)31)27(35)34(28)16-22-11-6-17(14-32)15-33-22/h6-13,15,18,25H,2-5,16H2,1H3
InChIKeyRTVVWTCVGXNWHI-UHFFFAOYSA-N
MW568.87 g/mol
LogP6.96
Rot. Bonds6

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

6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 158033861) has the molecular formula C28H24BrClFN3O2 and a molecular weight of 568.87 g/mol. Its IUPAC name is 6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID158033861
Molecular FormulaC28H24BrClFN3O2
Molecular Weight568.87 g/mol
Exact Mass567.07
IUPAC Name6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
SMILESCCC1CCCC1OC1(c2ccc(Cl)cc2)c2c(F)cc(Br)cc2C(=O)N1Cc1ccc(C#N)cn1
InChIInChI=1S/C28H24BrClFN3O2/c1-2-18-4-3-5-25(18)36-28(19-7-9-21(30)10-8-19)26-23(12-20(29)13-24(26)31)27(35)34(28)16-22-11-6-17(14-32)15-33-22/h6-13,15,18,25H,2-5,16H2,1H3
InChIKeyRTVVWTCVGXNWHI-UHFFFAOYSA-N
XLogP6.96
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282313
6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282834
6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 175309496
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
6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 175309514
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-[[(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
6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 137497981
6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 137498006
6-[[1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-(1-hydroxy-1-piperidin-4-ylethyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282959
1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 135283101

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (CID 158033861) is 6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is CCC1CCCC1OC1(c2ccc(Cl)cc2)c2c(F)cc(Br)cc2C(=O)N1Cc1ccc(C#N)cn1.
What is the InChIKey of 6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is RTVVWTCVGXNWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClFN3O2/c1-2-18-4-3-5-25(18)36-28(19-7-9-21(30)10-8-19)26-23(12-20(29)13-24(26)31)27(35)34(28)16-22-11-6-17(14-32)15-33-22/h6-13,15,18,25H,2-5,16H2,1H3.
What are the key properties of 6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?
6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 568.87 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158033861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).