methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate

C28H21F5N6O3 — CID 50996103

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

methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate (PubChem CID 50996103) has the molecular formula C28H21F5N6O3 and a molecular weight of 584.51 g/mol. Its IUPAC name is methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate
• PubChem CID: 50996103
• Molecular Formula: C28H21F5N6O3
• Molecular Weight: 584.51 g/mol
• Exact Mass: 584.16
• IUPAC Name: methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate
• SMILES: CCCOc1ccc(-c2ncc(C(C(=O)OC)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)cn2)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H21F5N6O3/c1-3-9-42-16-7-8-17(19(10-16)28(31,32)33)25-34-11-15(12-35-25)24(27(40)41-2)39-14-22-21(13-36-39)37-26(38-22)18-5-4-6-20(29)23(18)30/h4-8,10-14,24H,3,9H2,1-2H3
• InChIKey: XLBWVHHKHLAPGQ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 104.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate (CID 50996103) is methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate.

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

The canonical SMILES for methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate is CCCOc1ccc(-c2ncc(C(C(=O)OC)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)cn2)c(C(F)(F)F)c1.

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

The InChIKey is XLBWVHHKHLAPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N6O3/c1-3-9-42-16-7-8-17(19(10-16)28(31,32)33)25-34-11-15(12-35-25)24(27(40)41-2)39-14-22-21(13-36-39)37-26(38-22)18-5-4-6-20(29)23(18)30/h4-8,10-14,24H,3,9H2,1-2H3.

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

methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate has a molecular weight of 584.51 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 50996103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).