(2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C17H18F3N3O5 — CID 171557042

IUPAC(2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC[C@H]1O[C@H](COc2cccnn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18F3N3O5/c1-9-14(24)15(25)16(10(27-9)8-26-13-6-3-7-21-23-13)28-12-5-2-4-11(22-12)17(18,19)20/h2-7,9-10,14-16,24-25H,8H2,1H3/t9-,10-,14+,15+,16+/m1/s1
InChIKeyYFFBCGRXKIIVIC-UAXMHLISSA-N
MW401.34 g/mol
LogP1.23
Rot. Bonds5

About (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557042) has the molecular formula C17H18F3N3O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557042
Molecular FormulaC17H18F3N3O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name(2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC[C@H]1O[C@H](COc2cccnn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18F3N3O5/c1-9-14(24)15(25)16(10(27-9)8-26-13-6-3-7-21-23-13)28-12-5-2-4-11(22-12)17(18,19)20/h2-7,9-10,14-16,24-25H,8H2,1H3/t9-,10-,14+,15+,16+/m1/s1
InChIKeyYFFBCGRXKIIVIC-UAXMHLISSA-N
XLogP1.23
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]oxypiperidine-1-carboxylate
CID 126502830
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 155092066
1-[2-(2-Methoxyethoxy)-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
CID 158403098
(2R,3R,4S,5R,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556719
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
CID 171556723
(2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556836
(2R,3R,4S,5R,6R)-2-methyl-6-(3-pyridazin-3-yloxyprop-1-ynyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556953
(2R,3R,4S,5R,6R)-6-(3-hydroxypropyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557020
(2R,3R,4S,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557180
(2R,3R,4S,5R,6R)-2-methyl-6-(2-pyridin-4-ylethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557219
(2R,3S,4S,5S)-5-[[6-(difluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171557231
tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate
CID 171557232

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557042) is (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is C[C@H]1O[C@H](COc2cccnn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is YFFBCGRXKIIVIC-UAXMHLISSA-N. The full InChI is InChI=1S/C17H18F3N3O5/c1-9-14(24)15(25)16(10(27-9)8-26-13-6-3-7-21-23-13)28-12-5-2-4-11(22-12)17(18,19)20/h2-7,9-10,14-16,24-25H,8H2,1H3/t9-,10-,14+,15+,16+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 401.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).