3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid

C35H41F3N8O4 — CID 164518251

About 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid

3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid (PubChem CID 164518251) has the molecular formula C35H41F3N8O4 and a molecular weight of 694.76 g/mol. Its IUPAC name is 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
• PubChem CID: 164518251
• Molecular Formula: C35H41F3N8O4
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.32
• IUPAC Name: 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOCCN1CCN(c2ccc(C#Cc3ccc(C4CCN(C5=Nn6c(nnc6C(F)(F)F)CC5)CC4)cc3)cn2)CC1
• InChI: InChI=1S/C35H41F3N8O4/c36-35(37,38)34-41-40-31-9-10-32(42-46(31)34)44-14-11-29(12-15-44)28-6-3-26(4-7-28)1-2-27-5-8-30(39-25-27)45-18-16-43(17-19-45)20-22-50-24-23-49-21-13-33(47)48/h3-8,25,29H,9-24H2,(H,47,48)
• InChIKey: PWJCCJTYEOVPHI-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 121.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid (CID 164518251) is 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCN1CCN(c2ccc(C#Cc3ccc(C4CCN(C5=Nn6c(nnc6C(F)(F)F)CC5)CC4)cc3)cn2)CC1.

What is the InChIKey of 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid?

The InChIKey is PWJCCJTYEOVPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N8O4/c36-35(37,38)34-41-40-31-9-10-32(42-46(31)34)44-14-11-29(12-15-44)28-6-3-26(4-7-28)1-2-27-5-8-30(39-25-27)45-18-16-43(17-19-45)20-22-50-24-23-49-21-13-33(47)48/h3-8,25,29H,9-24H2,(H,47,48).

What are the key properties of 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid has a molecular weight of 694.76 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 164518251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).