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

C16H16F3N3O5 — CID 171558434

IUPAC(2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1COc1ccnnc1
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)12-2-1-3-13(22-12)27-11-8-26-10(14(23)15(11)24)7-25-9-4-5-20-21-6-9/h1-6,10-11,14-15,23-24H,7-8H2/t10-,11+,14+,15-/m1/s1
InChIKeyMTARRIVTSMEINC-FDRIWYBQSA-N
MW387.31 g/mol
LogP0.84
Rot. Bonds5

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

(2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171558434) has the molecular formula C16H16F3N3O5 and a molecular weight of 387.31 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171558434
Molecular FormulaC16H16F3N3O5
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Name(2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1COc1ccnnc1
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)12-2-1-3-13(22-12)27-11-8-26-10(14(23)15(11)24)7-25-9-4-5-20-21-6-9/h1-6,10-11,14-15,23-24H,7-8H2/t10-,11+,14+,15-/m1/s1
InChIKeyMTARRIVTSMEINC-FDRIWYBQSA-N
XLogP0.84
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-Methoxy-3-[6-(trifluoromethyl)pyridin-2-yl]oxypyridazine
CID 18994133
(2R,3R,4S,5S)-2-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556756
(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)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557042
(2R,3R,4S,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557180
(2R,3R,4S,5S)-2-(pyridin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557341
(2R,3R,4S,5R,6R)-2-methyl-6-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557382
2-(Pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557638
(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557783
(3S,4S,5S)-1-pyridazin-4-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557893
(2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558253
(2R,3R,4S,5S)-2-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558337

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171558434) is (2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1COc1ccnnc1.
What is the InChIKey of (2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is MTARRIVTSMEINC-FDRIWYBQSA-N. The full InChI is InChI=1S/C16H16F3N3O5/c17-16(18,19)12-2-1-3-13(22-12)27-11-8-26-10(14(23)15(11)24)7-25-9-4-5-20-21-6-9/h1-6,10-11,14-15,23-24H,7-8H2/t10-,11+,14+,15-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 387.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(pyridazin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171558434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).