methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate

C17H15BrF3N3O3 — CID 3647257

IUPACmethyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C17H15BrF3N3O3/c1-27-15(26)16(17(19,20)21,23-13-8-7-12(18)10-22-13)24-14(25)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,22,23)(H,24,25)
InChIKeyXDYIUYVPIJOXIA-UHFFFAOYSA-N
MW446.22 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate

methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 3647257) has the molecular formula C17H15BrF3N3O3 and a molecular weight of 446.22 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
PubChem CID3647257
Molecular FormulaC17H15BrF3N3O3
Molecular Weight446.22 g/mol
Exact Mass445.02
IUPAC Namemethyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C17H15BrF3N3O3/c1-27-15(26)16(17(19,20)21,23-13-8-7-12(18)10-22-13)24-14(25)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,22,23)(H,24,25)
InChIKeyXDYIUYVPIJOXIA-UHFFFAOYSA-N
XLogP3.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate 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 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate (CID 3647257) is methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate is COC(=O)C(NC(=O)Cc1ccccc1)(Nc1ccc(Br)cn1)C(F)(F)F.
What is the InChIKey of methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
The InChIKey is XDYIUYVPIJOXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N3O3/c1-27-15(26)16(17(19,20)21,23-13-8-7-12(18)10-22-13)24-14(25)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,22,23)(H,24,25).
What are the key properties of methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 446.22 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 3647257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).