(3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

C17H17F4N3O3S — CID 178007952

IUPAC(3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESCSC1[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)CN1c1ccc(F)cn1
InChIInChI=1S/C17H17F4N3O3S/c1-28-16-15(27-13-4-2-3-11(23-13)17(19,20)21)14(26)10(25)8-24(16)12-6-5-9(18)7-22-12/h2-7,10,14-16,25-26H,8H2,1H3/t10-,14-,15+,16?/m0/s1
InChIKeyVHJHSBGNDVGSMK-BXMFQRHXSA-N
MW419.40 g/mol
LogP2.31
Rot. Bonds4

About (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

(3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (PubChem CID 178007952) has the molecular formula C17H17F4N3O3S and a molecular weight of 419.40 g/mol. Its IUPAC name is (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
PubChem CID178007952
Molecular FormulaC17H17F4N3O3S
Molecular Weight419.40 g/mol
Exact Mass419.09
IUPAC Name(3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESCSC1[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)CN1c1ccc(F)cn1
InChIInChI=1S/C17H17F4N3O3S/c1-28-16-15(27-13-4-2-3-11(23-13)17(19,20)21)14(26)10(25)8-24(16)12-6-5-9(18)7-22-12/h2-7,10,14-16,25-26H,8H2,1H3/t10-,14-,15+,16?/m0/s1
InChIKeyVHJHSBGNDVGSMK-BXMFQRHXSA-N
XLogP2.31
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

US9611275, Example 105
CID 118108368
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
(2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556605
(2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556688
(3aS,7S,7aR)-2,2-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557224
(2R,3R,4S,5R,6S)-6-(5-fluoropyrimidin-4-yl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557669
1-Pyrimidin-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557718
(2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557789
(2R,3R,4S,5S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557929
(3aS,7S,7aR)-2,2-dimethyl-5-pyrazin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558010
(2R,3R,4S,5S)-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558452

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The IUPAC name of (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (CID 178007952) is (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The canonical SMILES for (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is CSC1[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)CN1c1ccc(F)cn1.
What is the InChIKey of (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The InChIKey is VHJHSBGNDVGSMK-BXMFQRHXSA-N. The full InChI is InChI=1S/C17H17F4N3O3S/c1-28-16-15(27-13-4-2-3-11(23-13)17(19,20)21)14(26)10(25)8-24(16)12-6-5-9(18)7-22-12/h2-7,10,14-16,25-26H,8H2,1H3/t10-,14-,15+,16?/m0/s1.
What are the key properties of (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
(3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol has a molecular weight of 419.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is sourced from PubChem (CID 178007952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).