(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde

C26H25F2N3O6 — CID 171557554

IUPAC(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde
SMILESC=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(C)(F)F)n4)[C@@H](C=O)[C@H]3O)cc2)nn1
InChIInChI=1S/C26H25F2N3O6/c1-15(33)19-10-11-20(31-30-19)16-6-8-17(9-7-16)35-14-22-25(34)18(12-32)21(13-36-22)37-24-5-3-4-23(29-24)26(2,27)28/h3-12,18,21-22,25,33-34H,1,13-14H2,2H3/t18-,21+,22-,25-/m1/s1
InChIKeyOXIXWUOXCPPUKG-LALUYCJQSA-N
MW513.50 g/mol
LogP3.58
Rot. Bonds9

About (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde

(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde (PubChem CID 171557554) has the molecular formula C26H25F2N3O6 and a molecular weight of 513.50 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde
PubChem CID171557554
Molecular FormulaC26H25F2N3O6
Molecular Weight513.50 g/mol
Exact Mass513.17
IUPAC Name(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde
SMILESC=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(C)(F)F)n4)[C@@H](C=O)[C@H]3O)cc2)nn1
InChIInChI=1S/C26H25F2N3O6/c1-15(33)19-10-11-20(31-30-19)16-6-8-17(9-7-16)35-14-22-25(34)18(12-32)21(13-36-22)37-24-5-3-4-23(29-24)26(2,27)28/h3-12,18,21-22,25,33-34H,1,13-14H2,2H3/t18-,21+,22-,25-/m1/s1
InChIKeyOXIXWUOXCPPUKG-LALUYCJQSA-N
XLogP3.58
TPSA123.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde with MolForge

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Related Compounds

(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde
CID 171556779
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
1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone
CID 171557597
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
6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxamide
CID 176306997
6-(4-Methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 177015268
(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde
CID 177015689

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde?
The IUPAC name of (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde (CID 171557554) is (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde.
What is the SMILES notation for (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde?
The canonical SMILES for (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde is C=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(C)(F)F)n4)[C@@H](C=O)[C@H]3O)cc2)nn1.
What is the InChIKey of (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde?
The InChIKey is OXIXWUOXCPPUKG-LALUYCJQSA-N. The full InChI is InChI=1S/C26H25F2N3O6/c1-15(33)19-10-11-20(31-30-19)16-6-8-17(9-7-16)35-14-22-25(34)18(12-32)21(13-36-22)37-24-5-3-4-23(29-24)26(2,27)28/h3-12,18,21-22,25,33-34H,1,13-14H2,2H3/t18-,21+,22-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde?
(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde has a molecular weight of 513.50 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 171557554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).