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

C11H14ClF3N4O2 — CID 106097188

IUPAC3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H14ClF3N4O2/c1-10(2,3-7(16)20)18-6-4-17-19(5-11(13,14)15)9(21)8(6)12/h4,18H,3,5H2,1-2H3,(H2,16,20)
InChIKeyRZOBMNGNOVMUAG-UHFFFAOYSA-N
MW326.71 g/mol
LogP1.52
Rot. Bonds5

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

3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide (PubChem CID 106097188) has the molecular formula C11H14ClF3N4O2 and a molecular weight of 326.71 g/mol. Its IUPAC name is 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide
PubChem CID106097188
Molecular FormulaC11H14ClF3N4O2
Molecular Weight326.71 g/mol
Exact Mass326.08
IUPAC Name3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H14ClF3N4O2/c1-10(2,3-7(16)20)18-6-4-17-19(5-11(13,14)15)9(21)8(6)12/h4,18H,3,5H2,1-2H3,(H2,16,20)
InChIKeyRZOBMNGNOVMUAG-UHFFFAOYSA-N
XLogP1.52
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.71
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide (CID 106097188) is 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide is CC(C)(CC(N)=O)Nc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide?
The InChIKey is RZOBMNGNOVMUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4O2/c1-10(2,3-7(16)20)18-6-4-17-19(5-11(13,14)15)9(21)8(6)12/h4,18H,3,5H2,1-2H3,(H2,16,20).
What are the key properties of 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide?
3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide has a molecular weight of 326.71 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 106097188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).