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

C20H15F2N3O5S — CID 162746288

IUPAC1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C20H15F2N3O5S/c1-2-31(27,28)16-6-12(19(10-23)3-4-19)8-24-17(16)25-9-11-5-14-15(7-13(11)18(25)26)30-20(21,22)29-14/h5-8H,2-4,9H2,1H3
InChIKeyRELWLWZZWJYJHV-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.91
Rot. Bonds4

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

1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 162746288) has the molecular formula C20H15F2N3O5S and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID162746288
Molecular FormulaC20H15F2N3O5S
Molecular Weight447.42 g/mol
Exact Mass447.07
IUPAC Name1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C20H15F2N3O5S/c1-2-31(27,28)16-6-12(19(10-23)3-4-19)8-24-17(16)25-9-11-5-14-15(7-13(11)18(25)26)30-20(21,22)29-14/h5-8H,2-4,9H2,1H3
InChIKeyRELWLWZZWJYJHV-UHFFFAOYSA-N
XLogP2.91
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile (CID 162746288) is 1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3.
What is the InChIKey of 1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is RELWLWZZWJYJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O5S/c1-2-31(27,28)16-6-12(19(10-23)3-4-19)8-24-17(16)25-9-11-5-14-15(7-13(11)18(25)26)30-20(21,22)29-14/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 447.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 162746288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).