2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide

C11H14BrF3N4O2 — CID 106346030

IUPAC2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)C(Nc1cnn(CC(F)(F)F)c(=O)c1Br)C(N)=O
InChIInChI=1S/C11H14BrF3N4O2/c1-5(2)8(9(16)20)18-6-3-17-19(4-11(13,14)15)10(21)7(6)12/h3,5,8,18H,4H2,1-2H3,(H2,16,20)
InChIKeyOGSFQYRNVWPUEB-UHFFFAOYSA-N
MW371.16 g/mol
LogP1.49
Rot. Bonds5

About 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide

2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide (PubChem CID 106346030) has the molecular formula C11H14BrF3N4O2 and a molecular weight of 371.16 g/mol. Its IUPAC name is 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide
PubChem CID106346030
Molecular FormulaC11H14BrF3N4O2
Molecular Weight371.16 g/mol
Exact Mass370.03
IUPAC Name2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)C(Nc1cnn(CC(F)(F)F)c(=O)c1Br)C(N)=O
InChIInChI=1S/C11H14BrF3N4O2/c1-5(2)8(9(16)20)18-6-3-17-19(4-11(13,14)15)10(21)7(6)12/h3,5,8,18H,4H2,1-2H3,(H2,16,20)
InChIKeyOGSFQYRNVWPUEB-UHFFFAOYSA-N
XLogP1.49
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide (CID 106346030) is 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide is CC(C)C(Nc1cnn(CC(F)(F)F)c(=O)c1Br)C(N)=O.
What is the InChIKey of 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide?
The InChIKey is OGSFQYRNVWPUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O2/c1-5(2)8(9(16)20)18-6-3-17-19(4-11(13,14)15)10(21)7(6)12/h3,5,8,18H,4H2,1-2H3,(H2,16,20).
What are the key properties of 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide?
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide has a molecular weight of 371.16 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 106346030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).