4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate

C30H24F5N5O4 — CID 50995388

About 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate

4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate (PubChem CID 50995388) has the molecular formula C30H24F5N5O4 and a molecular weight of 613.54 g/mol. Its IUPAC name is 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate.

Molecular Properties

• Compound Name: 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate
• PubChem CID: 50995388
• Molecular Formula: C30H24F5N5O4
• Molecular Weight: 613.54 g/mol
• Exact Mass: 613.17
• IUPAC Name: 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate
• SMILES: O=C(OCCCCO)C(c1cc(-c2ccc(C3CC3)cc2C(F)(F)F)no1)n1cc2nc(-c3cccc(F)c3F)nc-2cn1
• InChI: InChI=1S/C30H24F5N5O4/c31-21-5-3-4-19(26(21)32)28-37-23-14-36-40(15-24(23)38-28)27(29(42)43-11-2-1-10-41)25-13-22(39-44-25)18-9-8-17(16-6-7-16)12-20(18)30(33,34)35/h3-5,8-9,12-16,27,41H,1-2,6-7,10-11H2
• InChIKey: SYNBQCWADMRCRR-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 116.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.54
LogP ≤ 5	6.18
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 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate?

The IUPAC name of 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate (CID 50995388) is 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate.

What is the SMILES notation for 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate?

The canonical SMILES for 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate is O=C(OCCCCO)C(c1cc(-c2ccc(C3CC3)cc2C(F)(F)F)no1)n1cc2nc(-c3cccc(F)c3F)nc-2cn1.

What is the InChIKey of 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate?

The InChIKey is SYNBQCWADMRCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N5O4/c31-21-5-3-4-19(26(21)32)28-37-23-14-36-40(15-24(23)38-28)27(29(42)43-11-2-1-10-41)25-13-22(39-44-25)18-9-8-17(16-6-7-16)12-20(18)30(33,34)35/h3-5,8-9,12-16,27,41H,1-2,6-7,10-11H2.

What are the key properties of 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate?

4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate has a molecular weight of 613.54 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate is sourced from PubChem (CID 50995388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).