2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid

C15H10Cl2FN3O3 — CID 129053089

IUPAC2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESCC(C(=O)O)N1Cc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C15H10Cl2FN3O3/c1-6(14(23)24)21-5-9-8(13(21)22)2-7(3-11(9)18)12-10(16)4-19-15(17)20-12/h2-4,6H,5H2,1H3,(H,23,24)
InChIKeyWZQSGMVOYGJGCC-UHFFFAOYSA-N
MW370.17 g/mol
LogP3.02
Rot. Bonds3

About 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid

2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid (PubChem CID 129053089) has the molecular formula C15H10Cl2FN3O3 and a molecular weight of 370.17 g/mol. Its IUPAC name is 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
PubChem CID129053089
Molecular FormulaC15H10Cl2FN3O3
Molecular Weight370.17 g/mol
Exact Mass369.01
IUPAC Name2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESCC(C(=O)O)N1Cc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C15H10Cl2FN3O3/c1-6(14(23)24)21-5-9-8(13(21)22)2-7(3-11(9)18)12-10(16)4-19-15(17)20-12/h2-4,6H,5H2,1H3,(H,23,24)
InChIKeyWZQSGMVOYGJGCC-UHFFFAOYSA-N
XLogP3.02
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 129053088
(2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 129053080
2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129053246
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide
CID 175249992
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide
CID 170245679
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
CID 175250087
(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
(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide
CID 129077757
6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 139390208
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
tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate
CID 157362988
4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid
CID 175250353

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid?
The IUPAC name of 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid (CID 129053089) is 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid is CC(C(=O)O)N1Cc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2C1=O.
What is the InChIKey of 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid?
The InChIKey is WZQSGMVOYGJGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2FN3O3/c1-6(14(23)24)21-5-9-8(13(21)22)2-7(3-11(9)18)12-10(16)4-19-15(17)20-12/h2-4,6H,5H2,1H3,(H,23,24).
What are the key properties of 2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid?
2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid has a molecular weight of 370.17 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]propanoic acid is sourced from PubChem (CID 129053089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).