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

C19H16F3N3O6 — CID 171556797

About 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

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 (PubChem CID 171556797) has the molecular formula C19H16F3N3O6 and a molecular weight of 439.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171556797
• Molecular Formula: C19H16F3N3O6
• Molecular Weight: 439.35 g/mol
• Exact Mass: 439.10
• IUPAC Name: 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
• SMILES: C[C@H]1O[C@H](C#Cc2ccc(C(=O)O)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H16F3N3O6/c1-9-15(26)16(27)17(31-14-4-2-3-13(23-14)19(20,21)22)12(30-9)8-6-10-5-7-11(18(28)29)25-24-10/h2-5,7,9,12,15-17,26-27H,1H3,(H,28,29)/t9-,12-,15+,16+,17+/m1/s1
• InChIKey: SATZJMGTRXHYQM-BQAYNRLHSA-N
• XLogP: 0.90
• TPSA: 134.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.35
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1O[C@H](C#Cc2ccc(C(=O)O)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of 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?

The InChIKey is SATZJMGTRXHYQM-BQAYNRLHSA-N. The full InChI is InChI=1S/C19H16F3N3O6/c1-9-15(26)16(27)17(31-14-4-2-3-13(23-14)19(20,21)22)12(30-9)8-6-10-5-7-11(18(28)29)25-24-10/h2-5,7,9,12,15-17,26-27H,1H3,(H,28,29)/t9-,12-,15+,16+,17+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 439.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171556797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).