5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H16BrF3N4O — CID 102738687

IUPAC5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESN[C@@H]1CCCC[C@H]1Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H16BrF3N4O/c13-10-9(19-8-4-2-1-3-7(8)17)5-18-20(11(10)21)6-12(14,15)16/h5,7-8,19H,1-4,6,17H2/t7-,8-/m1/s1
InChIKeyNBRILXIRXCVLKO-HTQZYQBOSA-N
MW369.19 g/mol
LogP2.25
Rot. Bonds3

About 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 102738687) has the molecular formula C12H16BrF3N4O and a molecular weight of 369.19 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID102738687
Molecular FormulaC12H16BrF3N4O
Molecular Weight369.19 g/mol
Exact Mass368.05
IUPAC Name5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESN[C@@H]1CCCC[C@H]1Nc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H16BrF3N4O/c13-10-9(19-8-4-2-1-3-7(8)17)5-18-20(11(10)21)6-12(14,15)16/h5,7-8,19H,1-4,6,17H2/t7-,8-/m1/s1
InChIKeyNBRILXIRXCVLKO-HTQZYQBOSA-N
XLogP2.25
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 102738687) is 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is N[C@@H]1CCCC[C@H]1Nc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is NBRILXIRXCVLKO-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H16BrF3N4O/c13-10-9(19-8-4-2-1-3-7(8)17)5-18-20(11(10)21)6-12(14,15)16/h5,7-8,19H,1-4,6,17H2/t7-,8-/m1/s1.
What are the key properties of 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 369.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 102738687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).