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

C20H16BrF4N5O4 — CID 169151511

IUPAC2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESCOC1(C(F)(F)F)CC(Oc2nn(CC(=O)Nc3ncc(F)cn3)c(=O)c3ccc(Br)cc23)C1
InChIInChI=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)
InChIKeyMUZBKWIBRLLCDN-UHFFFAOYSA-N
MW546.28 g/mol
LogP3.22
Rot. Bonds6

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 Name2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID169151511
Molecular FormulaC20H16BrF4N5O4
Molecular Weight546.28 g/mol
Exact Mass545.03
IUPAC Name2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESCOC1(C(F)(F)F)CC(Oc2nn(CC(=O)Nc3ncc(F)cn3)c(=O)c3ccc(Br)cc23)C1
InChIInChI=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)
InChIKeyMUZBKWIBRLLCDN-UHFFFAOYSA-N
XLogP3.22
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).