2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate

C32H26F7N5O5 — CID 50996989

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 50996989) has the molecular formula C32H26F7N5O5 and a molecular weight of 693.58 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
• PubChem CID: 50996989
• Molecular Formula: C32H26F7N5O5
• Molecular Weight: 693.58 g/mol
• Exact Mass: 693.18
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
• SMILES: O=C(OCCOCCOCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
• InChI: InChI=1S/C32H26F7N5O5/c33-23-4-2-1-3-21(23)29-40-25-9-10-44(18-27(25)41-29)28(30(46)49-16-15-48-14-13-47-12-11-45)26-8-7-24(42-43-26)20-6-5-19(31(34,35)36)17-22(20)32(37,38)39/h1-10,17-18,28,45H,11-16H2
• InChIKey: SRVIEOIYXMKNOD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
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-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 50996989) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate.

What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is O=C(OCCOCCOCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.

What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?

The InChIKey is SRVIEOIYXMKNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F7N5O5/c33-23-4-2-1-3-21(23)29-40-25-9-10-44(18-27(25)41-29)28(30(46)49-16-15-48-14-13-47-12-11-45)26-8-7-24(42-43-26)20-6-5-19(31(34,35)36)17-22(20)32(37,38)39/h1-10,17-18,28,45H,11-16H2.

What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate has a molecular weight of 693.58 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is sourced from PubChem (CID 50996989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).