2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H9BrF3N3O4 — CID 104507494

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1c([N+](=O)[O-])cnc(NC(C)(C(=O)O)C(F)(F)F)c1Br
InChIInChI=1S/C10H9BrF3N3O4/c1-4-5(17(20)21)3-15-7(6(4)11)16-9(2,8(18)19)10(12,13)14/h3H,1-2H3,(H,15,16)(H,18,19)
InChIKeyZWDDIEPTASFKAY-UHFFFAOYSA-N
MW372.10 g/mol
LogP2.88
Rot. Bonds4

About 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 104507494) has the molecular formula C10H9BrF3N3O4 and a molecular weight of 372.10 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID104507494
Molecular FormulaC10H9BrF3N3O4
Molecular Weight372.10 g/mol
Exact Mass370.97
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1c([N+](=O)[O-])cnc(NC(C)(C(=O)O)C(F)(F)F)c1Br
InChIInChI=1S/C10H9BrF3N3O4/c1-4-5(17(20)21)3-15-7(6(4)11)16-9(2,8(18)19)10(12,13)14/h3H,1-2H3,(H,15,16)(H,18,19)
InChIKeyZWDDIEPTASFKAY-UHFFFAOYSA-N
XLogP2.88
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.10
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid 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-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 104507494) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1c([N+](=O)[O-])cnc(NC(C)(C(=O)O)C(F)(F)F)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is ZWDDIEPTASFKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O4/c1-4-5(17(20)21)3-15-7(6(4)11)16-9(2,8(18)19)10(12,13)14/h3H,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 372.10 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 104507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).