methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate

C13H14BrF3N2O3 — CID 146497074

IUPACmethyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate
SMILESCCCc1cc(N(C)C(=O)C(F)(F)F)c(Br)nc1C(=O)OC
InChIInChI=1S/C13H14BrF3N2O3/c1-4-5-7-6-8(19(2)12(21)13(15,16)17)10(14)18-9(7)11(20)22-3/h6H,4-5H2,1-3H3
InChIKeySTDIUWNUMXSVOD-UHFFFAOYSA-N
MW383.16 g/mol
LogP3.11
Rot. Bonds4

About methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate

methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate (PubChem CID 146497074) has the molecular formula C13H14BrF3N2O3 and a molecular weight of 383.16 g/mol. Its IUPAC name is methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate
PubChem CID146497074
Molecular FormulaC13H14BrF3N2O3
Molecular Weight383.16 g/mol
Exact Mass382.01
IUPAC Namemethyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate
SMILESCCCc1cc(N(C)C(=O)C(F)(F)F)c(Br)nc1C(=O)OC
InChIInChI=1S/C13H14BrF3N2O3/c1-4-5-7-6-8(19(2)12(21)13(15,16)17)10(14)18-9(7)11(20)22-3/h6H,4-5H2,1-3H3
InChIKeySTDIUWNUMXSVOD-UHFFFAOYSA-N
XLogP3.11
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate 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 methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate (CID 146497074) is methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate is CCCc1cc(N(C)C(=O)C(F)(F)F)c(Br)nc1C(=O)OC.
What is the InChIKey of methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate?
The InChIKey is STDIUWNUMXSVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O3/c1-4-5-7-6-8(19(2)12(21)13(15,16)17)10(14)18-9(7)11(20)22-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate?
methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate has a molecular weight of 383.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[methyl-(2,2,2-trifluoroacetyl)amino]-3-propylpyridine-2-carboxylate is sourced from PubChem (CID 146497074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).