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

C19H16F2N2O5S — CID 162746304

IUPAC6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C19H16F2N2O5S/c1-2-29(25,26)16-6-11(10-3-4-10)8-22-17(16)23-9-12-5-14-15(7-13(12)18(23)24)28-19(20,21)27-14/h5-8,10H,2-4,9H2,1H3
InChIKeyMAHQIOSZHLWEOO-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.23
Rot. Bonds4

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

6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (PubChem CID 162746304) has the molecular formula C19H16F2N2O5S and a molecular weight of 422.41 g/mol. Its IUPAC name is 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.

Molecular Properties

Compound Name6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
PubChem CID162746304
Molecular FormulaC19H16F2N2O5S
Molecular Weight422.41 g/mol
Exact Mass422.07
IUPAC Name6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C19H16F2N2O5S/c1-2-29(25,26)16-6-11(10-3-4-10)8-22-17(16)23-9-12-5-14-15(7-13(12)18(23)24)28-19(20,21)27-14/h5-8,10H,2-4,9H2,1H3
InChIKeyMAHQIOSZHLWEOO-UHFFFAOYSA-N
XLogP3.23
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The IUPAC name of 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (CID 162746304) is 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.
What is the SMILES notation for 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The canonical SMILES for 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is CCS(=O)(=O)c1cc(C2CC2)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3.
What is the InChIKey of 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The InChIKey is MAHQIOSZHLWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O5S/c1-2-29(25,26)16-6-11(10-3-4-10)8-22-17(16)23-9-12-5-14-15(7-13(12)18(23)24)28-19(20,21)27-14/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one has a molecular weight of 422.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is sourced from PubChem (CID 162746304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).