6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid

C17H17BrN2O3 — CID 162653119

IUPAC6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Br)nc2C(=O)O)cc1
InChIInChI=1S/C17H17BrN2O3/c1-17(2,3)11-6-4-10(5-7-11)15(21)19-12-8-9-13(18)20-14(12)16(22)23/h4-9H,1-3H3,(H,19,21)(H,22,23)
InChIKeyOQBBQCXWXHFLFP-UHFFFAOYSA-N
MW377.24 g/mol
LogP4.09
Rot. Bonds3

About 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid

6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid (PubChem CID 162653119) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid
PubChem CID162653119
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Br)nc2C(=O)O)cc1
InChIInChI=1S/C17H17BrN2O3/c1-17(2,3)11-6-4-10(5-7-11)15(21)19-12-8-9-13(18)20-14(12)16(22)23/h4-9H,1-3H3,(H,19,21)(H,22,23)
InChIKeyOQBBQCXWXHFLFP-UHFFFAOYSA-N
XLogP4.09
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid (CID 162653119) is 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2ccc(Br)nc2C(=O)O)cc1.
What is the InChIKey of 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid?
The InChIKey is OQBBQCXWXHFLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-17(2,3)11-6-4-10(5-7-11)15(21)19-12-8-9-13(18)20-14(12)16(22)23/h4-9H,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid?
6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid has a molecular weight of 377.24 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 162653119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).