2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid

C30H24F5N5O4 — CID 67031827

About 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid

2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid (PubChem CID 67031827) has the molecular formula C30H24F5N5O4 and a molecular weight of 613.54 g/mol. Its IUPAC name is 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid
• PubChem CID: 67031827
• Molecular Formula: C30H24F5N5O4
• Molecular Weight: 613.54 g/mol
• Exact Mass: 613.17
• IUPAC Name: 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid
• SMILES: O=C(O)C(CCCCO)(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)27-37-23-14-36-40(15-24(23)38-27)29(28(42)43,10-1-2-11-41)25-13-22(39-44-25)18-9-8-17(16-6-7-16)12-20(18)30(33,34)35/h3-5,8-9,12-16,41H,1-2,6-7,10-11H2,(H,42,43)
• InChIKey: KHFXZHSMICBKTF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid?

The IUPAC name of 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid (CID 67031827) is 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid.

What is the SMILES notation for 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid?

The canonical SMILES for 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid is O=C(O)C(CCCCO)(c1cc(-c2ccc(C3CC3)cc2C(F)(F)F)no1)n1cc2nc(-c3cccc(F)c3F)nc-2cn1.

What is the InChIKey of 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid?

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

What are the key properties of 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid?

2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid has a molecular weight of 613.54 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-6-hydroxyhexanoic acid is sourced from PubChem (CID 67031827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).