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

C29H24F5N5O5 — CID 50995193

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

3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 50995193) has the molecular formula C29H24F5N5O5 and a molecular weight of 617.53 g/mol. Its IUPAC name is 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

• Compound Name: 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• PubChem CID: 50995193
• Molecular Formula: C29H24F5N5O5
• Molecular Weight: 617.53 g/mol
• Exact Mass: 617.17
• IUPAC Name: 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• SMILES: CCCOc1ccc(-c2cc(C(C(=O)OCCCO)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H24F5N5O5/c1-2-10-42-16-7-8-17(19(12-16)29(32,33)34)21-13-24(44-38-21)26(28(41)43-11-4-9-40)39-15-23-22(14-35-39)36-27(37-23)18-5-3-6-20(30)25(18)31/h3,5-8,12-15,26,40H,2,4,9-11H2,1H3
• InChIKey: LGBQINUHIWGEER-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 125.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	5.70
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 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The IUPAC name of 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 50995193) is 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

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

The canonical SMILES for 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OCCCO)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.

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

The InChIKey is LGBQINUHIWGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N5O5/c1-2-10-42-16-7-8-17(19(12-16)29(32,33)34)21-13-24(44-38-21)26(28(41)43-11-4-9-40)39-15-23-22(14-35-39)36-27(37-23)18-5-3-6-20(30)25(18)31/h3,5-8,12-15,26,40H,2,4,9-11H2,1H3.

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

3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 617.53 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 50995193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).