2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile

C20H17F2N3O5S — CID 162746347

IUPAC2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile
SMILESCCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C20H17F2N3O5S/c1-4-31(27,28)16-6-12(19(2,3)10-23)8-24-17(16)25-9-11-5-14-15(7-13(11)18(25)26)30-20(21,22)29-14/h5-8H,4,9H2,1-3H3
InChIKeyNACQFPHMHDNGDE-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.16
Rot. Bonds4

About 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile

2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 162746347) has the molecular formula C20H17F2N3O5S and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile
PubChem CID162746347
Molecular FormulaC20H17F2N3O5S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile
SMILESCCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C20H17F2N3O5S/c1-4-31(27,28)16-6-12(19(2,3)10-23)8-24-17(16)25-9-11-5-14-15(7-13(11)18(25)26)30-20(21,22)29-14/h5-8H,4,9H2,1-3H3
InChIKeyNACQFPHMHDNGDE-UHFFFAOYSA-N
XLogP3.16
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile (CID 162746347) is 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile is CCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3.
What is the InChIKey of 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile?
The InChIKey is NACQFPHMHDNGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O5S/c1-4-31(27,28)16-6-12(19(2,3)10-23)8-24-17(16)25-9-11-5-14-15(7-13(11)18(25)26)30-20(21,22)29-14/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile?
2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 449.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 162746347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).