2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate

C21H28F3N3O6 — CID 171556889

IUPAC2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate
SMILESCOC(=O)C1C=CC(CC[C@@H]2CC(O)C(O)C(C)O2)=NN1.COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H22N2O5.C7H6F3NO/c1-8-13(18)12(17)7-10(21-8)5-3-9-4-6-11(16-15-9)14(19)20-2;1-12-6-4-2-3-5(11-6)7(8,9)10/h4,6,8,10-13,16-18H,3,5,7H2,1-2H3;2-4H,1H3/t8?,10-,11?,12?,13?;/m1./s1
InChIKeyARQFEAPSCGOACT-OTMFXOHUSA-N
MW475.46 g/mol
LogP1.83
Rot. Bonds5

About 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate

2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate (PubChem CID 171556889) has the molecular formula C21H28F3N3O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate.

Molecular Properties

Compound Name2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate
PubChem CID171556889
Molecular FormulaC21H28F3N3O6
Molecular Weight475.46 g/mol
Exact Mass475.19
IUPAC Name2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate
SMILESCOC(=O)C1C=CC(CC[C@@H]2CC(O)C(O)C(C)O2)=NN1.COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H22N2O5.C7H6F3NO/c1-8-13(18)12(17)7-10(21-8)5-3-9-4-6-11(16-15-9)14(19)20-2;1-12-6-4-2-3-5(11-6)7(8,9)10/h4,6,8,10-13,16-18H,3,5,7H2,1-2H3;2-4H,1H3/t8?,10-,11?,12?,13?;/m1./s1
InChIKeyARQFEAPSCGOACT-OTMFXOHUSA-N
XLogP1.83
TPSA122.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-Methoxy-1,6-dihydropyridazine-6-carboxylic acid;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557884
(2R,3R,4S,5S)-2-(aminomethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558026
4-Cyclobutyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]oxane;ethane;3-prop-2-ynoxy-1,6-dihydropyridazine-6-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558037
(2R,3R,4S,5R,6R)-6-amino-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 177775728
(2R,3R,4S,5R,6R)-2-methyl-6-[5-(2-methylpropyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 178008187

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate?
The IUPAC name of 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate (CID 171556889) is 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate.
What is the SMILES notation for 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate?
The canonical SMILES for 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate is COC(=O)C1C=CC(CC[C@@H]2CC(O)C(O)C(C)O2)=NN1.COc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate?
The InChIKey is ARQFEAPSCGOACT-OTMFXOHUSA-N. The full InChI is InChI=1S/C14H22N2O5.C7H6F3NO/c1-8-13(18)12(17)7-10(21-8)5-3-9-4-6-11(16-15-9)14(19)20-2;1-12-6-4-2-3-5(11-6)7(8,9)10/h4,6,8,10-13,16-18H,3,5,7H2,1-2H3;2-4H,1H3/t8?,10-,11?,12?,13?;/m1./s1.
What are the key properties of 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate?
2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate has a molecular weight of 475.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(trifluoromethyl)pyridine;methyl 3-[2-[(2R)-4,5-dihydroxy-6-methyloxan-2-yl]ethyl]-1,6-dihydropyridazine-6-carboxylate is sourced from PubChem (CID 171556889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).