(2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol

C18H20F2N2O4S — CID 171558310

IUPAC(2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol
SMILESCC(F)(F)c1cccc(O[C@H]2CO[C@H](CSc3ccccn3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C18H20F2N2O4S/c1-18(19,20)13-5-4-6-14(22-13)26-11-9-25-12(17(24)16(11)23)10-27-15-7-2-3-8-21-15/h2-8,11-12,16-17,23-24H,9-10H2,1H3/t11-,12+,16+,17-/m0/s1
InChIKeyOUUAFYOULXHOCD-SONRMIBWSA-N
MW398.43 g/mol
LogP2.25
Rot. Bonds6

About (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol

(2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol (PubChem CID 171558310) has the molecular formula C18H20F2N2O4S and a molecular weight of 398.43 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol
PubChem CID171558310
Molecular FormulaC18H20F2N2O4S
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC Name(2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol
SMILESCC(F)(F)c1cccc(O[C@H]2CO[C@H](CSc3ccccn3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C18H20F2N2O4S/c1-18(19,20)13-5-4-6-14(22-13)26-11-9-25-12(17(24)16(11)23)10-27-15-7-2-3-8-21-15/h2-8,11-12,16-17,23-24H,9-10H2,1H3/t11-,12+,16+,17-/m0/s1
InChIKeyOUUAFYOULXHOCD-SONRMIBWSA-N
XLogP2.25
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol with MolForge

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Related Compounds

US9611275, Example 105
CID 118108368
1-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol
CID 2809220
(2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol
CID 69385441
2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 123388550
(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 126762032
(2S,3R,4S,5S)-2-(pyridin-2-ylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556783
(2S,3R,4S,5S)-2-(benzenesulfonylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556828
(2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557219
(2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557621
(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557783
(2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol
CID 171557807
(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol
CID 171557953

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol (CID 171558310) is (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol is CC(F)(F)c1cccc(O[C@H]2CO[C@H](CSc3ccccn3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol?
The InChIKey is OUUAFYOULXHOCD-SONRMIBWSA-N. The full InChI is InChI=1S/C18H20F2N2O4S/c1-18(19,20)13-5-4-6-14(22-13)26-11-9-25-12(17(24)16(11)23)10-27-15-7-2-3-8-21-15/h2-8,11-12,16-17,23-24H,9-10H2,1H3/t11-,12+,16+,17-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol?
(2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol has a molecular weight of 398.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol is sourced from PubChem (CID 171558310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).