2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone

C28H21F5N6O4 — CID 46850052

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

2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone (PubChem CID 46850052) has the molecular formula C28H21F5N6O4 and a molecular weight of 600.50 g/mol. Its IUPAC name is 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone
• PubChem CID: 46850052
• Molecular Formula: C28H21F5N6O4
• Molecular Weight: 600.50 g/mol
• Exact Mass: 600.15
• IUPAC Name: 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone
• SMILES: O=C(COc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1)N1CCOCC1
• InChI: InChI=1S/C28H21F5N6O4/c29-21-3-1-2-19(26(21)30)27-35-23-12-34-39(14-24(23)36-27)13-17-11-22(37-43-17)18-5-4-16(10-20(18)28(31,32)33)42-15-25(40)38-6-8-41-9-7-38/h1-5,10-12,14H,6-9,13,15H2
• InChIKey: UKCBKCODVVLDHM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 108.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone (CID 46850052) is 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone.

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

The canonical SMILES for 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone is O=C(COc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1)N1CCOCC1.

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

The InChIKey is UKCBKCODVVLDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N6O4/c29-21-3-1-2-19(26(21)30)27-35-23-12-34-39(14-24(23)36-27)13-17-11-22(37-43-17)18-5-4-16(10-20(18)28(31,32)33)42-15-25(40)38-6-8-41-9-7-38/h1-5,10-12,14H,6-9,13,15H2.

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

2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 600.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 46850052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).