5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C24H20F2N4O6 — CID 174232998

IUPAC5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCn1ncc(-c2ccc3c(c2)CN(C(CCC(=O)O)C(N)=O)C3=O)c1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C24H20F2N4O6/c1-29-21(13-3-6-18-19(9-13)36-24(25,26)35-18)16(10-28-29)12-2-4-15-14(8-12)11-30(23(15)34)17(22(27)33)5-7-20(31)32/h2-4,6,8-10,17H,5,7,11H2,1H3,(H2,27,33)(H,31,32)
InChIKeyCKPJTKBOQILFAE-UHFFFAOYSA-N
MW498.44 g/mol
LogP2.75
Rot. Bonds7

About 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 174232998) has the molecular formula C24H20F2N4O6 and a molecular weight of 498.44 g/mol. Its IUPAC name is 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID174232998
Molecular FormulaC24H20F2N4O6
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC Name5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCn1ncc(-c2ccc3c(c2)CN(C(CCC(=O)O)C(N)=O)C3=O)c1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C24H20F2N4O6/c1-29-21(13-3-6-18-19(9-13)36-24(25,26)35-18)16(10-28-29)12-2-4-15-14(8-12)11-30(23(15)34)17(22(27)33)5-7-20(31)32/h2-4,6,8-10,17H,5,7,11H2,1H3,(H2,27,33)(H,31,32)
InChIKeyCKPJTKBOQILFAE-UHFFFAOYSA-N
XLogP2.75
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 174285976
3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075977
(4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 170171332
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
(2R)-2-[6-(methylamino)-3-oxo-1H-isoindol-2-yl]pentanedioic acid
CID 135722638
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
(4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174224657
tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240672
2-[(2S)-1-amino-3-phenylpropan-2-yl]-5-[1-methyl-4-(methylsulfanylmethyl)pyrazol-5-yl]-3H-isoindol-1-one
CID 89499836
tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240906
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 174232998) is 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is Cn1ncc(-c2ccc3c(c2)CN(C(CCC(=O)O)C(N)=O)C3=O)c1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is CKPJTKBOQILFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O6/c1-29-21(13-3-6-18-19(9-13)36-24(25,26)35-18)16(10-28-29)12-2-4-15-14(8-12)11-30(23(15)34)17(22(27)33)5-7-20(31)32/h2-4,6,8-10,17H,5,7,11H2,1H3,(H2,27,33)(H,31,32).
What are the key properties of 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 498.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 174232998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).