4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid

C29H19F2N5O4 — CID 25204331

About 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid

4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid (PubChem CID 25204331) has the molecular formula C29H19F2N5O4 and a molecular weight of 539.50 g/mol. Its IUPAC name is 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid
• PubChem CID: 25204331
• Molecular Formula: C29H19F2N5O4
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.14
• IUPAC Name: 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2ccc(-c3cc(Cn4cc5nc(-c6cccc(F)c6F)nc-5cn4)on3)cc2)cc1
• InChI: InChI=1S/C29H19F2N5O4/c30-23-3-1-2-22(27(23)31)28-33-25-13-32-36(15-26(25)34-28)14-21-12-24(35-40-21)18-8-10-20(11-9-18)39-16-17-4-6-19(7-5-17)29(37)38/h1-13,15H,14,16H2,(H,37,38)
• InChIKey: SICNENQNCLVLKH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 116.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid (CID 25204331) is 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(-c3cc(Cn4cc5nc(-c6cccc(F)c6F)nc-5cn4)on3)cc2)cc1.

What is the InChIKey of 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid?

The InChIKey is SICNENQNCLVLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N5O4/c30-23-3-1-2-22(27(23)31)28-33-25-13-32-36(15-26(25)34-28)14-21-12-24(35-40-21)18-8-10-20(11-9-18)39-16-17-4-6-19(7-5-17)29(37)38/h1-13,15H,14,16H2,(H,37,38).

What are the key properties of 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid?

4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid has a molecular weight of 539.50 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 25204331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).