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

C20H18F3N3O7 — CID 171556958

About 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

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 (PubChem CID 171556958) has the molecular formula C20H18F3N3O7 and a molecular weight of 469.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171556958
• Molecular Formula: C20H18F3N3O7
• Molecular Weight: 469.37 g/mol
• Exact Mass: 469.11
• IUPAC Name: 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
• SMILES: C[C@H]1O[C@H](C#CCOc2ccc(C(=O)O)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H18F3N3O7/c1-10-16(27)17(28)18(33-14-6-2-5-13(24-14)20(21,22)23)12(32-10)4-3-9-31-15-8-7-11(19(29)30)25-26-15/h2,5-8,10,12,16-18,27-28H,9H2,1H3,(H,29,30)/t10-,12-,16+,17+,18+/m1/s1
• InChIKey: PTYLOFHCJROVJX-SXQBVPBGSA-N
• XLogP: 0.93
• TPSA: 144.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.37
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1O[C@H](C#CCOc2ccc(C(=O)O)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of 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?

The InChIKey is PTYLOFHCJROVJX-SXQBVPBGSA-N. The full InChI is InChI=1S/C20H18F3N3O7/c1-10-16(27)17(28)18(33-14-6-2-5-13(24-14)20(21,22)23)12(32-10)4-3-9-31-15-8-7-11(19(29)30)25-26-15/h2,5-8,10,12,16-18,27-28H,9H2,1H3,(H,29,30)/t10-,12-,16+,17+,18+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 469.37 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171556958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).