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

C15H10Cl2FN3O3 — CID 129053088

IUPAC(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESC[C@H](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)/t6-/m1/s1
InChIKeyWZQSGMVOYGJGCC-ZCFIWIBFSA-N
MW370.17 g/mol
LogP3.02
Rot. Bonds3

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

(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid (PubChem CID 129053088) has the molecular formula C15H10Cl2FN3O3 and a molecular weight of 370.17 g/mol. Its IUPAC name is (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
PubChem CID129053088
Molecular FormulaC15H10Cl2FN3O3
Molecular Weight370.17 g/mol
Exact Mass369.01
IUPAC Name(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESC[C@H](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)/t6-/m1/s1
InChIKeyWZQSGMVOYGJGCC-ZCFIWIBFSA-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

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

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Related Compounds

6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one
CID 129053136
US10457669, Example 96
CID 129053607
US10457669, Example 631
CID 129077337
US10457669, Example 954
CID 129077438
US10457669, Example 633
CID 129077761
US10457669, Example 294
CID 129077820
US10457669, Example 833
CID 129077930
US10457669, Example 357
CID 129077946
US10457669, Example 1122
CID 129078007
US10457669, Example 952
CID 129078065
US10457669, Example 937
CID 129078173
US10457669, Example 938
CID 129078174

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid (CID 129053088) is (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid is C[C@H](C(=O)O)N1Cc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid?
The InChIKey is WZQSGMVOYGJGCC-ZCFIWIBFSA-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)/t6-/m1/s1.
What are the key properties of (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid?
(2R)-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 (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]propanoic acid is sourced from PubChem (CID 129053088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).