2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide

C23H19Cl2FN4O3 — CID 129053246

IUPAC2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](C)NC(=O)CN2Cc3c(F)cc(-c4nc(Cl)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C23H19Cl2FN4O3/c1-12(13-4-3-5-15(6-13)33-2)28-20(31)11-30-10-17-16(22(30)32)7-14(8-19(17)26)21-18(24)9-27-23(25)29-21/h3-9,12H,10-11H2,1-2H3,(H,28,31)/t12-/m1/s1
InChIKeyNRZLCEKCIJXQRE-GFCCVEGCSA-N
MW489.33 g/mol
LogP4.43
Rot. Bonds6

About 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide

2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 129053246) has the molecular formula C23H19Cl2FN4O3 and a molecular weight of 489.33 g/mol. Its IUPAC name is 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID129053246
Molecular FormulaC23H19Cl2FN4O3
Molecular Weight489.33 g/mol
Exact Mass488.08
IUPAC Name2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](C)NC(=O)CN2Cc3c(F)cc(-c4nc(Cl)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C23H19Cl2FN4O3/c1-12(13-4-3-5-15(6-13)33-2)28-20(31)11-30-10-17-16(22(30)32)7-14(8-19(17)26)21-18(24)9-27-23(25)29-21/h3-9,12H,10-11H2,1-2H3,(H,28,31)/t12-/m1/s1
InChIKeyNRZLCEKCIJXQRE-GFCCVEGCSA-N
XLogP4.43
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 137478451
2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129077285
2-[5-[2-[amino-(5-amino-1,2-dihydropyridin-6-yl)amino]oxy-5-chloropyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 175634542
2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129078344
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 129053371
2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129053237
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129078067
2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 129053089
(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 129053088
N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 140960847
2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide
CID 149285058
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide
CID 129078103

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide (CID 129053246) is 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc([C@@H](C)NC(=O)CN2Cc3c(F)cc(-c4nc(Cl)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is NRZLCEKCIJXQRE-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H19Cl2FN4O3/c1-12(13-4-3-5-15(6-13)33-2)28-20(31)11-30-10-17-16(22(30)32)7-14(8-19(17)26)21-18(24)9-27-23(25)29-21/h3-9,12H,10-11H2,1-2H3,(H,28,31)/t12-/m1/s1.
What are the key properties of 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 489.33 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 129053246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).