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

C20H18F3N3O6 — CID 171558251

About 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

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 (PubChem CID 171558251) has the molecular formula C20H18F3N3O6 and a molecular weight of 453.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171558251
• Molecular Formula: C20H18F3N3O6
• Molecular Weight: 453.37 g/mol
• Exact Mass: 453.11
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(C#C[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2Oc2cccc(C(F)(F)F)n2)nn1
• InChI: InChI=1S/C20H18F3N3O6/c1-10-16(27)17(28)18(32-15-5-3-4-14(24-15)20(21,22)23)13(31-10)9-7-11-6-8-12(26-25-11)19(29)30-2/h3-6,8,10,13,16-18,27-28H,1-2H3/t10-,13-,16+,17+,18+/m1/s1
• InChIKey: NXMUALYMWWWCLF-DPIRZVCUSA-N
• XLogP: 0.99
• TPSA: 123.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.37
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(C#C[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2Oc2cccc(C(F)(F)F)n2)nn1.

What is the InChIKey of 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?

The InChIKey is NXMUALYMWWWCLF-DPIRZVCUSA-N. The full InChI is InChI=1S/C20H18F3N3O6/c1-10-16(27)17(28)18(32-15-5-3-4-14(24-15)20(21,22)23)13(31-10)9-7-11-6-8-12(26-25-11)19(29)30-2/h3-6,8,10,13,16-18,27-28H,1-2H3/t10-,13-,16+,17+,18+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 453.37 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171558251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).