3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium

C17H20BrFN3O2+ — CID 2549608

IUPAC3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)c1cccnc1Oc1ccc(Br)cc1F
InChIInChI=1S/C17H19BrFN3O2/c1-22(2)10-4-9-20-16(23)13-5-3-8-21-17(13)24-15-7-6-12(18)11-14(15)19/h3,5-8,11H,4,9-10H2,1-2H3,(H,20,23)/p+1
InChIKeyGCFVRLMYHJAPER-UHFFFAOYSA-O
MW397.27 g/mol
LogP2.04
Rot. Bonds7

About 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium

3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium (PubChem CID 2549608) has the molecular formula C17H20BrFN3O2+ and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium
PubChem CID2549608
Molecular FormulaC17H20BrFN3O2+
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)c1cccnc1Oc1ccc(Br)cc1F
InChIInChI=1S/C17H19BrFN3O2/c1-22(2)10-4-9-20-16(23)13-5-3-8-21-17(13)24-15-7-6-12(18)11-14(15)19/h3,5-8,11H,4,9-10H2,1-2H3,(H,20,23)/p+1
InChIKeyGCFVRLMYHJAPER-UHFFFAOYSA-O
XLogP2.04
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium 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 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium (CID 2549608) is 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium is C[NH+](C)CCCNC(=O)c1cccnc1Oc1ccc(Br)cc1F.
What is the InChIKey of 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium?
The InChIKey is GCFVRLMYHJAPER-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19BrFN3O2/c1-22(2)10-4-9-20-16(23)13-5-3-8-21-17(13)24-15-7-6-12(18)11-14(15)19/h3,5-8,11H,4,9-10H2,1-2H3,(H,20,23)/p+1.
What are the key properties of 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium?
3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium has a molecular weight of 397.27 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2-fluorophenoxy)pyridine-3-carbonyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 2549608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).