2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

C20H16BrF4N5O4 — CID 169151511

About 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 169151511) has the molecular formula C20H16BrF4N5O4 and a molecular weight of 546.28 g/mol. Its IUPAC name is 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
• PubChem CID: 169151511
• Molecular Formula: C20H16BrF4N5O4
• Molecular Weight: 546.28 g/mol
• Exact Mass: 545.03
• IUPAC Name: 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
• SMILES: COC1(C(F)(F)F)CC(Oc2nn(CC(=O)Nc3ncc(F)cn3)c(=O)c3ccc(Br)cc23)C1
• InChI: InChI=1S/C20H16BrF4N5O4/c1-33-19(20(23,24)25)5-12(6-19)34-16-14-4-10(21)2-3-13(14)17(32)30(29-16)9-15(31)28-18-26-7-11(22)8-27-18/h2-4,7-8,12H,5-6,9H2,1H3,(H,26,27,28,31)
• InChIKey: MUZBKWIBRLLCDN-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.28
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?

The IUPAC name of 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 169151511) is 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

What is the SMILES notation for 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?

The canonical SMILES for 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is COC1(C(F)(F)F)CC(Oc2nn(CC(=O)Nc3ncc(F)cn3)c(=O)c3ccc(Br)cc23)C1.

What is the InChIKey of 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?

The InChIKey is MUZBKWIBRLLCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF4N5O4/c1-33-19(20(23,24)25)5-12(6-19)34-16-14-4-10(21)2-3-13(14)17(32)30(29-16)9-15(31)28-18-26-7-11(22)8-27-18/h2-4,7-8,12H,5-6,9H2,1H3,(H,26,27,28,31).

What are the key properties of 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?

2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 546.28 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 169151511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).