2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide

C17H19BrFN3O2 — CID 2549609

IUPAC2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
SMILESCN(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)
InChIKeyGCFVRLMYHJAPER-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.46
Rot. Bonds7

About 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide

2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide (PubChem CID 2549609) has the molecular formula C17H19BrFN3O2 and a molecular weight of 396.26 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
PubChem CID2549609
Molecular FormulaC17H19BrFN3O2
Molecular Weight396.26 g/mol
Exact Mass395.06
IUPAC Name2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
SMILESCN(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)
InChIKeyGCFVRLMYHJAPER-UHFFFAOYSA-N
XLogP3.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide 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 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide (CID 2549609) is 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide is CN(C)CCCNC(=O)c1cccnc1Oc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The InChIKey is GCFVRLMYHJAPER-UHFFFAOYSA-N. 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).
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide has a molecular weight of 396.26 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 2549609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).