2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid

C26H33F3N6O6 — CID 164518183

About 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid

2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid (PubChem CID 164518183) has the molecular formula C26H33F3N6O6 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid
• PubChem CID: 164518183
• Molecular Formula: C26H33F3N6O6
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.24
• IUPAC Name: 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid
• SMILES: O=C(O)COCCCOCCNC(=O)COc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
• InChI: InChI=1S/C26H33F3N6O6/c27-26(28,29)25-32-31-21-6-7-22(33-35(21)25)34-11-8-19(9-12-34)18-2-4-20(5-3-18)41-16-23(36)30-10-15-39-13-1-14-40-17-24(37)38/h2-5,19H,1,6-17H2,(H,30,36)(H,37,38)
• InChIKey: ZXZRTDJYWGVHDD-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid?

The IUPAC name of 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid (CID 164518183) is 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid.

What is the SMILES notation for 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid?

The canonical SMILES for 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid is O=C(O)COCCCOCCNC(=O)COc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.

What is the InChIKey of 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid?

The InChIKey is ZXZRTDJYWGVHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O6/c27-26(28,29)25-32-31-21-6-7-22(33-35(21)25)34-11-8-19(9-12-34)18-2-4-20(5-3-18)41-16-23(36)30-10-15-39-13-1-14-40-17-24(37)38/h2-5,19H,1,6-17H2,(H,30,36)(H,37,38).

What are the key properties of 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid?

2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid has a molecular weight of 582.58 g/mol, XLogP of 2.29, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]acetyl]amino]ethoxy]propoxy]acetic acid is sourced from PubChem (CID 164518183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).