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

C31H24F7N5O4 — CID 50996816

About 2-(2-methoxyethoxy)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-methoxyethoxy)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 50996816) has the molecular formula C31H24F7N5O4 and a molecular weight of 663.55 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)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-methoxyethoxy)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: 50996816
• Molecular Formula: C31H24F7N5O4
• Molecular Weight: 663.55 g/mol
• Exact Mass: 663.17
• IUPAC Name: 2-(2-methoxyethoxy)ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
• SMILES: COCCOCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
• InChI: InChI=1S/C31H24F7N5O4/c1-45-12-13-46-14-15-47-29(44)27(43-11-10-24-26(17-43)40-28(39-24)20-4-2-3-5-22(20)32)25-9-8-23(41-42-25)19-7-6-18(30(33,34)35)16-21(19)31(36,37)38/h2-11,16-17,27H,12-15H2,1H3
• InChIKey: YDERYNOPYBRSJB-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 101.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.55
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)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-methoxyethoxy)ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 50996816) is 2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is COCCOCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.

What is the InChIKey of 2-(2-methoxyethoxy)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 YDERYNOPYBRSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F7N5O4/c1-45-12-13-46-14-15-47-29(44)27(43-11-10-24-26(17-43)40-28(39-24)20-4-2-3-5-22(20)32)25-9-8-23(41-42-25)19-7-6-18(30(33,34)35)16-21(19)31(36,37)38/h2-11,16-17,27H,12-15H2,1H3.

What are the key properties of 2-(2-methoxyethoxy)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-methoxyethoxy)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 663.55 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)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 50996816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).