6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid

C17H16BrClN2O3 — CID 162659378

IUPAC6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(Br)nc2C(=O)O)cc1
InChIInChI=1S/C17H16BrClN2O3/c1-17(2,3)10-6-4-9(5-7-10)15(22)20-12-8-11(19)14(18)21-13(12)16(23)24/h4-8H,1-3H3,(H,20,22)(H,23,24)
InChIKeyFWCXLDUQVYAXML-UHFFFAOYSA-N
MW411.68 g/mol
LogP4.75
Rot. Bonds3

About 6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid

6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid (PubChem CID 162659378) has the molecular formula C17H16BrClN2O3 and a molecular weight of 411.68 g/mol. Its IUPAC name is 6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid
PubChem CID162659378
Molecular FormulaC17H16BrClN2O3
Molecular Weight411.68 g/mol
Exact Mass410.00
IUPAC Name6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(Br)nc2C(=O)O)cc1
InChIInChI=1S/C17H16BrClN2O3/c1-17(2,3)10-6-4-9(5-7-10)15(22)20-12-8-11(19)14(18)21-13(12)16(23)24/h4-8H,1-3H3,(H,20,22)(H,23,24)
InChIKeyFWCXLDUQVYAXML-UHFFFAOYSA-N
XLogP4.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 54.75
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]-5-chloropyridine-2-carboxylic acid?
The IUPAC name of 6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid (CID 162659378) is 6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(Br)nc2C(=O)O)cc1.
What is the InChIKey of 6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid?
The InChIKey is FWCXLDUQVYAXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O3/c1-17(2,3)10-6-4-9(5-7-10)15(22)20-12-8-11(19)14(18)21-13(12)16(23)24/h4-8H,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid?
6-bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid has a molecular weight of 411.68 g/mol, XLogP of 4.75, 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]-5-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 162659378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).