6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one

C20H17F2N3O — CID 177306792

IUPAC6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one
SMILES[2H]C([2H])(c1cc2c(cc1-c1ccc(F)cc1F)C(=O)NC2)C([2H])([2H])c1ccnn1C
InChIInChI=1S/C20H17F2N3O/c1-25-15(6-7-24-25)4-2-12-8-13-11-23-20(26)18(13)10-17(12)16-5-3-14(21)9-19(16)22/h3,5-10H,2,4,11H2,1H3,(H,23,26)/i2D2,4D2
InChIKeyQYEXEIUOPHYSNQ-BYUTVXSXSA-N
MW357.40 g/mol
LogP3.39
Rot. Bonds4

About 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one

6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one (PubChem CID 177306792) has the molecular formula C20H17F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one
PubChem CID177306792
Molecular FormulaC20H17F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.16
IUPAC Name6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one
SMILES[2H]C([2H])(c1cc2c(cc1-c1ccc(F)cc1F)C(=O)NC2)C([2H])([2H])c1ccnn1C
InChIInChI=1S/C20H17F2N3O/c1-25-15(6-7-24-25)4-2-12-8-13-11-23-20(26)18(13)10-17(12)16-5-3-14(21)9-19(16)22/h3,5-10H,2,4,11H2,1H3,(H,23,26)/i2D2,4D2
InChIKeyQYEXEIUOPHYSNQ-BYUTVXSXSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one
CID 171097851
6-(2,4-difluorophenyl)-5-(1-pyridin-4-ylethoxy)-2,3-dihydroisoindol-1-one
CID 171735581
3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile
CID 171097900
(8R)-4-(2,4-difluorophenyl)-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 155925951
N-[2-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 171097829
6-fluoro-5-propan-2-yl-2,3-dihydroisoindol-1-one
CID 153301418
5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58244205
6-(4-fluorophenyl)-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 171097859
2-[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 107700474
6-chloro-5-fluoro-2,3-dihydroisoindol-1-one
CID 130064721
3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
CID 171097827
5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58243661

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one (CID 177306792) is 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one is [2H]C([2H])(c1cc2c(cc1-c1ccc(F)cc1F)C(=O)NC2)C([2H])([2H])c1ccnn1C.
What is the InChIKey of 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is QYEXEIUOPHYSNQ-BYUTVXSXSA-N. The full InChI is InChI=1S/C20H17F2N3O/c1-25-15(6-7-24-25)4-2-12-8-13-11-23-20(26)18(13)10-17(12)16-5-3-14(21)9-19(16)22/h3,5-10H,2,4,11H2,1H3,(H,23,26)/i2D2,4D2.
What are the key properties of 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one?
6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 357.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 177306792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).