5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole

C27H22F5N5O2 — CID 46840538

About 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 46840538) has the molecular formula C27H22F5N5O2 and a molecular weight of 543.50 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole
• PubChem CID: 46840538
• Molecular Formula: C27H22F5N5O2
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.17
• IUPAC Name: 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole
• SMILES: CC(C)CCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H22F5N5O2/c1-15(2)8-9-38-16-6-7-18(20(10-16)27(30,31)32)22-11-17(39-36-22)13-37-14-24-23(12-33-37)34-26(35-24)19-4-3-5-21(28)25(19)29/h3-7,10-12,14-15H,8-9,13H2,1-2H3
• InChIKey: MBFDAROWUHTGPI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 78.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole?

The IUPAC name of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 46840538) is 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole.

What is the SMILES notation for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole?

The canonical SMILES for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole is CC(C)CCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.

What is the InChIKey of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole?

The InChIKey is MBFDAROWUHTGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N5O2/c1-15(2)8-9-38-16-6-7-18(20(10-16)27(30,31)32)22-11-17(39-36-22)13-37-14-24-23(12-33-37)34-26(35-24)19-4-3-5-21(28)25(19)29/h3-7,10-12,14-15H,8-9,13H2,1-2H3.

What are the key properties of 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole?

5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 543.50 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 46840538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).