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

C16H17F3N4O4 — CID 171558096

IUPAC(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cccc(C(F)(F)F)n2)CO[C@@H]1COc1cccnn1
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)11-3-1-4-12(22-11)21-9-7-26-10(15(25)14(9)24)8-27-13-5-2-6-20-23-13/h1-6,9-10,14-15,24-25H,7-8H2,(H,21,22)/t9-,10+,14+,15-/m0/s1
InChIKeyBTEGBSBKBNXPLW-RZCHIYRCSA-N
MW386.33 g/mol
LogP0.87
Rot. Bonds5

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

(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 171558096) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
PubChem CID171558096
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cccc(C(F)(F)F)n2)CO[C@@H]1COc1cccnn1
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)11-3-1-4-12(22-11)21-9-7-26-10(15(25)14(9)24)8-27-13-5-2-6-20-23-13/h1-6,9-10,14-15,24-25H,7-8H2,(H,21,22)/t9-,10+,14+,15-/m0/s1
InChIKeyBTEGBSBKBNXPLW-RZCHIYRCSA-N
XLogP0.87
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile
CID 171556600
(2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556688
(2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556725
(2R,3R,4S,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556744
(2R,3R,4S,5S)-2-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556756
benzyl 3-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
CID 171557034
(2R,3R,4S,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557180
(2R,3R,4R,5S)-5-[[6-(difluoromethoxy)-2-pyridinyl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 171557487
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethoxy)-2-pyridinyl]amino]oxane-3,4-diol
CID 171557751
(2R,3R,4R,5S)-2-[(6-aminopyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557764
(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,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171557820

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 171558096) is (2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cccc(C(F)(F)F)n2)CO[C@@H]1COc1cccnn1.
What is the InChIKey of (2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is BTEGBSBKBNXPLW-RZCHIYRCSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c17-16(18,19)11-3-1-4-12(22-11)21-9-7-26-10(15(25)14(9)24)8-27-13-5-2-6-20-23-13/h1-6,9-10,14-15,24-25H,7-8H2,(H,21,22)/t9-,10+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 386.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).