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

C20H24F3N3O5 — CID 178008423

IUPAC(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESCC(C)Cc1cnnc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C20H24F3N3O5/c1-11(2)6-12-7-17(26-24-8-12)30-9-13-18(27)19(28)14(10-29-13)31-16-5-3-4-15(25-16)20(21,22)23/h3-5,7-8,11,13-14,18-19,27-28H,6,9-10H2,1-2H3/t13-,14+,18+,19-/m1/s1
InChIKeyZUDGRTMHGLYEPV-SPLQCWDRSA-N
MW443.42 g/mol
LogP2.04
Rot. Bonds7

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

(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 178008423) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID178008423
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESCC(C)Cc1cnnc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C20H24F3N3O5/c1-11(2)6-12-7-17(26-24-8-12)30-9-13-18(27)19(28)14(10-29-13)31-16-5-3-4-15(25-16)20(21,22)23/h3-5,7-8,11,13-14,18-19,27-28H,6,9-10H2,1-2H3/t13-,14+,18+,19-/m1/s1
InChIKeyZUDGRTMHGLYEPV-SPLQCWDRSA-N
XLogP2.04
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-(6-Octoxy-3-pyridinyl)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)pyridazine
CID 22412928
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctoxy)-6-(6-octoxy-3-pyridinyl)pyridazine
CID 88411910
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[4-(2-methylpyrazol-3-yl)pyridin-2-yl]oxypiperidine-1-carboxylate
CID 126502829
3-Propan-2-yl-6-[[6-(trifluoromethoxy)pyridin-3-yl]methoxy]pyridazine
CID 146539507
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 4-[[4-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 155092079
1-[2-Ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
CID 158343608
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
1-[2-[(2,2-Difluorocyclopropyl)methoxy]-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol;difluoromethane;hydrofluoride
CID 161050931
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556803
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556888
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 178008423) is (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is CC(C)Cc1cnnc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is ZUDGRTMHGLYEPV-SPLQCWDRSA-N. The full InChI is InChI=1S/C20H24F3N3O5/c1-11(2)6-12-7-17(26-24-8-12)30-9-13-18(27)19(28)14(10-29-13)31-16-5-3-4-15(25-16)20(21,22)23/h3-5,7-8,11,13-14,18-19,27-28H,6,9-10H2,1-2H3/t13-,14+,18+,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 443.42 g/mol, XLogP of 2.04, 7 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-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 178008423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).