6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole

C19H18F2N2O4S — CID 175695062

IUPAC6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1N1Cc2cc3c(cc2C1)OC(F)(F)O3
InChIInChI=1S/C19H18F2N2O4S/c1-2-28(24,25)17-7-12(11-3-4-11)8-22-18(17)23-9-13-5-15-16(6-14(13)10-23)27-19(20,21)26-15/h5-8,11H,2-4,9-10H2,1H3
InChIKeyYBTIEMAKBIRBKW-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.59
Rot. Bonds4

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

6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole (PubChem CID 175695062) has the molecular formula C19H18F2N2O4S and a molecular weight of 408.43 g/mol. Its IUPAC name is 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole.

Molecular Properties

Compound Name6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole
PubChem CID175695062
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1N1Cc2cc3c(cc2C1)OC(F)(F)O3
InChIInChI=1S/C19H18F2N2O4S/c1-2-28(24,25)17-7-12(11-3-4-11)8-22-18(17)23-9-13-5-15-16(6-14(13)10-23)27-19(20,21)26-15/h5-8,11H,2-4,9-10H2,1H3
InChIKeyYBTIEMAKBIRBKW-UHFFFAOYSA-N
XLogP3.59
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.59
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-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole?
The IUPAC name of 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole (CID 175695062) is 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole.
What is the SMILES notation for 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole?
The canonical SMILES for 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole is CCS(=O)(=O)c1cc(C2CC2)cnc1N1Cc2cc3c(cc2C1)OC(F)(F)O3.
What is the InChIKey of 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole?
The InChIKey is YBTIEMAKBIRBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c1-2-28(24,25)17-7-12(11-3-4-11)8-22-18(17)23-9-13-5-15-16(6-14(13)10-23)27-19(20,21)26-15/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole?
6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole has a molecular weight of 408.43 g/mol, XLogP of 3.59, 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-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole is sourced from PubChem (CID 175695062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).