sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate

C29H22F5N6NaO5 — CID 50996809

About sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate

sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate (PubChem CID 50996809) has the molecular formula C29H22F5N6NaO5 and a molecular weight of 652.51 g/mol. Its IUPAC name is sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate
• PubChem CID: 50996809
• Molecular Formula: C29H22F5N6NaO5
• Molecular Weight: 652.51 g/mol
• Exact Mass: 652.15
• IUPAC Name: sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate
• SMILES: CCCOc1ccc(-c2cc(C(C(=O)NCCC(=O)[O-])n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.[Na+]
• InChI: InChI=1S/C29H23F5N6O5.Na/c1-2-10-44-15-6-7-16(18(11-15)29(32,33)34)20-12-23(45-39-20)26(28(43)35-9-8-24(41)42)40-14-22-21(13-36-40)37-27(38-22)17-4-3-5-19(30)25(17)31;/h3-7,11-14,26H,2,8-10H2,1H3,(H,35,43)(H,41,42);/q;+1/p-1
• InChIKey: XPIMVKJZQSFASX-UHFFFAOYSA-M
• XLogP: 1.04
• TPSA: 148.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.51
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The IUPAC name of sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate (CID 50996809) is sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate.

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

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

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

The InChIKey is XPIMVKJZQSFASX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H23F5N6O5.Na/c1-2-10-44-15-6-7-16(18(11-15)29(32,33)34)20-12-23(45-39-20)26(28(43)35-9-8-24(41)42)40-14-22-21(13-36-40)37-27(38-22)17-4-3-5-19(30)25(17)31;/h3-7,11-14,26H,2,8-10H2,1H3,(H,35,43)(H,41,42);/q;+1/p-1.

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

sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate has a molecular weight of 652.51 g/mol, XLogP of 1.04, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 50996809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).