6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine

C17H18F3N3O5 — CID 177015857

IUPAC6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(C(=O)O)nn1.FC(F)(F)c1cccc(OC2CCCOC2)n1
InChIInChI=1S/C11H12F3NO2.C6H6N2O3/c12-11(13,14)9-4-1-5-10(15-9)17-8-3-2-6-16-7-8;1-11-5-3-2-4(6(9)10)7-8-5/h1,4-5,8H,2-3,6-7H2;2-3H,1H3,(H,9,10)
InChIKeyZPQVHYLVWDUJTN-UHFFFAOYSA-N
MW401.34 g/mol
LogP2.84
Rot. Bonds4

About 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine

6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine (PubChem CID 177015857) has the molecular formula C17H18F3N3O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine
PubChem CID177015857
Molecular FormulaC17H18F3N3O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(C(=O)O)nn1.FC(F)(F)c1cccc(OC2CCCOC2)n1
InChIInChI=1S/C11H12F3NO2.C6H6N2O3/c12-11(13,14)9-4-1-5-10(15-9)17-8-3-2-6-16-7-8;1-11-5-3-2-4(6(9)10)7-8-5/h1,4-5,8H,2-3,6-7H2;2-3H,1H3,(H,9,10)
InChIKeyZPQVHYLVWDUJTN-UHFFFAOYSA-N
XLogP2.84
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethynyl]pyridazine-3-carboxylic acid
CID 171556797
6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171556820
6-[3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-ynoxy]pyridazine-3-carboxylic acid
CID 171556958
6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxylic acid
CID 171557041
tert-butyl 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxylate
CID 171557383
methyl 6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethyl]pyridazine-3-carboxylate
CID 171557405
4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid
CID 171558173
methyl 6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethynyl]pyridazine-3-carboxylate
CID 171558251
6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558322
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558440
tert-butyl 6-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]pyridazine-3-carboxylate
CID 171558684
6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxamide
CID 176307043

Frequently Asked Questions

What is the IUPAC name of 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine?
The IUPAC name of 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine (CID 177015857) is 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine is COc1ccc(C(=O)O)nn1.FC(F)(F)c1cccc(OC2CCCOC2)n1.
What is the InChIKey of 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine?
The InChIKey is ZPQVHYLVWDUJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2.C6H6N2O3/c12-11(13,14)9-4-1-5-10(15-9)17-8-3-2-6-16-7-8;1-11-5-3-2-4(6(9)10)7-8-5/h1,4-5,8H,2-3,6-7H2;2-3H,1H3,(H,9,10).
What are the key properties of 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine?
6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine has a molecular weight of 401.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 177015857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).