methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate

C11H11BrF3N3O3 — CID 58442333

IUPACmethyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C11H11BrF3N3O3/c1-21-7(19)2-3-17-10(20)8-6(16)4-5(9(12)18-8)11(13,14)15/h4H,2-3,16H2,1H3,(H,17,20)
InChIKeyDUZCWGDFTIWAOZ-UHFFFAOYSA-N
MW370.13 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate

methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate (PubChem CID 58442333) has the molecular formula C11H11BrF3N3O3 and a molecular weight of 370.13 g/mol. Its IUPAC name is methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate
PubChem CID58442333
Molecular FormulaC11H11BrF3N3O3
Molecular Weight370.13 g/mol
Exact Mass368.99
IUPAC Namemethyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C11H11BrF3N3O3/c1-21-7(19)2-3-17-10(20)8-6(16)4-5(9(12)18-8)11(13,14)15/h4H,2-3,16H2,1H3,(H,17,20)
InChIKeyDUZCWGDFTIWAOZ-UHFFFAOYSA-N
XLogP1.74
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate (CID 58442333) is methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1nc(Br)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate?
The InChIKey is DUZCWGDFTIWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N3O3/c1-21-7(19)2-3-17-10(20)8-6(16)4-5(9(12)18-8)11(13,14)15/h4H,2-3,16H2,1H3,(H,17,20).
What are the key properties of methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate?
methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate has a molecular weight of 370.13 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 58442333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).