5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid

C16H20F4N2O6S — CID 155827318

IUPAC5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCOC2CCC1C2Oc1ncccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN2O4S.C2HF3O2/c1-2-22(18,19)17-8-9-20-12-6-5-11(17)13(12)21-14-10(15)4-3-7-16-14;3-2(4,5)1(6)7/h3-4,7,11-13H,2,5-6,8-9H2,1H3;(H,6,7)
InChIKeyIXLFKMBJTWRUFW-UHFFFAOYSA-N
MW444.40 g/mol
LogP1.81
Rot. Bonds4

About 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid

5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155827318) has the molecular formula C16H20F4N2O6S and a molecular weight of 444.40 g/mol. Its IUPAC name is 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
PubChem CID155827318
Molecular FormulaC16H20F4N2O6S
Molecular Weight444.40 g/mol
Exact Mass444.10
IUPAC Name5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCOC2CCC1C2Oc1ncccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN2O4S.C2HF3O2/c1-2-22(18,19)17-8-9-20-12-6-5-11(17)13(12)21-14-10(15)4-3-7-16-14;3-2(4,5)1(6)7/h3-4,7,11-13H,2,5-6,8-9H2,1H3;(H,6,7)
InChIKeyIXLFKMBJTWRUFW-UHFFFAOYSA-N
XLogP1.81
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 155855709
(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124784027
1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155824886
2-cyclopropyl-1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834838
[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834839
9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828562
[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(furan-3-yl)methanone
CID 131647886
[(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(5-methylfuran-2-yl)methanone
CID 98812428
[(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridazin-4-ylmethanone
CID 124554489
[(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(1,3-thiazol-4-yl)methanone
CID 124554497
1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155834385
(4aS,7S,7aR)-4-ethylsulfonyl-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155824185

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid (CID 155827318) is 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCOC2CCC1C2Oc1ncccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is IXLFKMBJTWRUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4S.C2HF3O2/c1-2-22(18,19)17-8-9-20-12-6-5-11(17)13(12)21-14-10(15)4-3-7-16-14;3-2(4,5)1(6)7/h3-4,7,11-13H,2,5-6,8-9H2,1H3;(H,6,7).
What are the key properties of 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 444.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).