4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H16BrF3N4O — CID 106618617

IUPAC4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN(CC1CCCN1)c1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H16BrF3N4O/c1-19(6-8-3-2-4-17-8)9-5-18-20(7-12(14,15)16)11(21)10(9)13/h5,8,17H,2-4,6-7H2,1H3
InChIKeyMTJDLIOTZLDWMY-UHFFFAOYSA-N
MW369.19 g/mol
LogP1.76
Rot. Bonds4

About 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 106618617) has the molecular formula C12H16BrF3N4O and a molecular weight of 369.19 g/mol. Its IUPAC name is 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID106618617
Molecular FormulaC12H16BrF3N4O
Molecular Weight369.19 g/mol
Exact Mass368.05
IUPAC Name4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN(CC1CCCN1)c1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H16BrF3N4O/c1-19(6-8-3-2-4-17-8)9-5-18-20(7-12(14,15)16)11(21)10(9)13/h5,8,17H,2-4,6-7H2,1H3
InChIKeyMTJDLIOTZLDWMY-UHFFFAOYSA-N
XLogP1.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-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

Related Compounds

US10239861, Example 13
CID 121472624
4-Bromo-2-methyl-5-[2-[methyl(2,2,2-trifluoroethyl)amino]ethylamino]pyridazin-3-one
CID 75420605
5-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102738687
5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102986435
5-[(1-Aminocyclobutyl)methylamino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103354074
5-(3-Amino-4-methylpyrrolidin-1-yl)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103577617
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104922086
4-bromo-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104973223
4-bromo-5-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104973625
4-bromo-5-[(3R)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104976216
4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104977662
4-Bromo-2-ethyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 105940322

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 106618617) is 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CN(CC1CCCN1)c1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is MTJDLIOTZLDWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4O/c1-19(6-8-3-2-4-17-8)9-5-18-20(7-12(14,15)16)11(21)10(9)13/h5,8,17H,2-4,6-7H2,1H3.
What are the key properties of 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 369.19 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 106618617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).