tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate

C25H31F3N4O7 — CID 171557232

About tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate (PubChem CID 171557232) has the molecular formula C25H31F3N4O7 and a molecular weight of 556.54 g/mol. Its IUPAC name is tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 171557232
• Molecular Formula: C25H31F3N4O7
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.21
• IUPAC Name: tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Cc2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)C1
• InChI: InChI=1S/C25H31F3N4O7/c1-24(2,3)39-23(35)32-10-14(11-32)9-15-7-8-20(31-30-15)37-12-16-21(33)22(34)17(13-36-16)38-19-6-4-5-18(29-19)25(26,27)28/h4-8,14,16-17,21-22,33-34H,9-13H2,1-3H3/t16-,17+,21+,22-/m1/s1
• InChIKey: PCOCAZYOHSWREK-XKPGHWPRSA-N
• XLogP: 2.25
• TPSA: 136.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate (CID 171557232) is tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)C1.

What is the InChIKey of tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate?

The InChIKey is PCOCAZYOHSWREK-XKPGHWPRSA-N. The full InChI is InChI=1S/C25H31F3N4O7/c1-24(2,3)39-23(35)32-10-14(11-32)9-15-7-8-20(31-30-15)37-12-16-21(33)22(34)17(13-36-16)38-19-6-4-5-18(29-19)25(26,27)28/h4-8,14,16-17,21-22,33-34H,9-13H2,1-3H3/t16-,17+,21+,22-/m1/s1.

What are the key properties of tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate has a molecular weight of 556.54 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 171557232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).