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

C30H22F7N5O4 — CID 50996815

About 2-(2-hydroxyethoxy)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-hydroxyethoxy)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 50996815) has the molecular formula C30H22F7N5O4 and a molecular weight of 649.52 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)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-hydroxyethoxy)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: 50996815
• Molecular Formula: C30H22F7N5O4
• Molecular Weight: 649.52 g/mol
• Exact Mass: 649.16
• IUPAC Name: 2-(2-hydroxyethoxy)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(OCCOCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
• InChI: InChI=1S/C30H22F7N5O4/c31-21-4-2-1-3-19(21)27-38-23-9-10-42(16-25(23)39-27)26(28(44)46-14-13-45-12-11-43)24-8-7-22(40-41-24)18-6-5-17(29(32,33)34)15-20(18)30(35,36)37/h1-10,15-16,26,43H,11-14H2
• InChIKey: FBVRTNRCTXEEFD-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.52
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
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-hydroxyethoxy)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-hydroxyethoxy)ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 50996815) is 2-(2-hydroxyethoxy)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-hydroxyethoxy)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-hydroxyethoxy)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(OCCOCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.

What is the InChIKey of 2-(2-hydroxyethoxy)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 FBVRTNRCTXEEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F7N5O4/c31-21-4-2-1-3-19(21)27-38-23-9-10-42(16-25(23)39-27)26(28(44)46-14-13-45-12-11-43)24-8-7-22(40-41-24)18-6-5-17(29(32,33)34)15-20(18)30(35,36)37/h1-10,15-16,26,43H,11-14H2.

What are the key properties of 2-(2-hydroxyethoxy)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-hydroxyethoxy)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 649.52 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)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 50996815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).