4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid

C23H20F3N3O7 — CID 171558173

About 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid

4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid (PubChem CID 171558173) has the molecular formula C23H20F3N3O7 and a molecular weight of 507.42 g/mol. Its IUPAC name is 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid
• PubChem CID: 171558173
• Molecular Formula: C23H20F3N3O7
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.13
• IUPAC Name: 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)cc1
• InChI: InChI=1S/C23H20F3N3O7/c24-23(25,26)17-2-1-3-18(27-17)36-16-11-34-15(20(30)21(16)31)10-35-19-9-8-14(28-29-19)12-4-6-13(7-5-12)22(32)33/h1-9,15-16,20-21,30-31H,10-11H2,(H,32,33)/t15-,16+,20+,21-/m1/s1
• InChIKey: CKHMQRBQDWVUFK-QMKUDKLTSA-N
• XLogP: 2.20
• TPSA: 144.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid?

The IUPAC name of 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) is 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid.

What is the SMILES notation for 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid?

The canonical SMILES for 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)cc1.

What is the InChIKey of 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid?

The InChIKey is CKHMQRBQDWVUFK-QMKUDKLTSA-N. The full InChI is InChI=1S/C23H20F3N3O7/c24-23(25,26)17-2-1-3-18(27-17)36-16-11-34-15(20(30)21(16)31)10-35-19-9-8-14(28-29-19)12-4-6-13(7-5-12)22(32)33/h1-9,15-16,20-21,30-31H,10-11H2,(H,32,33)/t15-,16+,20+,21-/m1/s1.

What are the key properties of 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid?

4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid has a molecular weight of 507.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 171558173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).