(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol

C20H23F2NO4S — CID 171557953

IUPAC(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol
SMILESCC(F)(F)c1cccc(O[C@H]2CO[C@H](CSc3ccccc3)[C@H](O)[C@@H]2CO)n1
InChIInChI=1S/C20H23F2NO4S/c1-20(21,22)17-8-5-9-18(23-17)27-15-11-26-16(19(25)14(15)10-24)12-28-13-6-3-2-4-7-13/h2-9,14-16,19,24-25H,10-12H2,1H3/t14-,15+,16-,19-/m1/s1
InChIKeyHBRAKCGGGVPIHK-YYAJDYIMSA-N
MW411.47 g/mol
LogP3.10
Rot. Bonds7

About (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol

(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol (PubChem CID 171557953) has the molecular formula C20H23F2NO4S and a molecular weight of 411.47 g/mol. Its IUPAC name is (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol
PubChem CID171557953
Molecular FormulaC20H23F2NO4S
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC Name(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol
SMILESCC(F)(F)c1cccc(O[C@H]2CO[C@H](CSc3ccccc3)[C@H](O)[C@@H]2CO)n1
InChIInChI=1S/C20H23F2NO4S/c1-20(21,22)17-8-5-9-18(23-17)27-15-11-26-16(19(25)14(15)10-24)12-28-13-6-3-2-4-7-13/h2-9,14-16,19,24-25H,10-12H2,1H3/t14-,15+,16-,19-/m1/s1
InChIKeyHBRAKCGGGVPIHK-YYAJDYIMSA-N
XLogP3.10
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Aminophenyl)sulfanyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
CID 2809221
2-Methyl-6-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)pyridine
CID 23380579
(2R,3R,4R,5S)-4-pyridin-2-yloxy-5-[4-(trifluoromethyl)phenoxy]thiane-2,3-diol
CID 69385441
4-[2-Fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid
CID 87055639
4-[2,6-Difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid
CID 87055730
3-[4-[2-Ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol
CID 89319016
4-Fluoro-2-(4-methylsulfanylphenyl)-6-(oxathian-3-ylmethoxy)pyridine
CID 156169656
[(Z)-1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]-4-iminopent-2-en-2-yl]oxidanium
CID 163940035
2-[5-(3-Fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine
CID 170067043
(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
(2S,3R,4S,5R,6R)-2-(difluoromethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556684
(2R,3R,4S,5R,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556719

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol?
The IUPAC name of (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol (CID 171557953) is (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol.
What is the SMILES notation for (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol?
The canonical SMILES for (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol is CC(F)(F)c1cccc(O[C@H]2CO[C@H](CSc3ccccc3)[C@H](O)[C@@H]2CO)n1.
What is the InChIKey of (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol?
The InChIKey is HBRAKCGGGVPIHK-YYAJDYIMSA-N. The full InChI is InChI=1S/C20H23F2NO4S/c1-20(21,22)17-8-5-9-18(23-17)27-15-11-26-16(19(25)14(15)10-24)12-28-13-6-3-2-4-7-13/h2-9,14-16,19,24-25H,10-12H2,1H3/t14-,15+,16-,19-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol?
(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol has a molecular weight of 411.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol is sourced from PubChem (CID 171557953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).