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

C17H17ClN2O3 — CID 162654125

IUPAC4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ncc2C(=O)O)cc1
InChIInChI=1S/C17H17ClN2O3/c1-17(2,3)11-6-4-10(5-7-11)15(21)20-13-8-14(18)19-9-12(13)16(22)23/h4-9H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyAYIBPZCBXBEWFO-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.98
Rot. Bonds3

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

4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid (PubChem CID 162654125) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid
PubChem CID162654125
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ncc2C(=O)O)cc1
InChIInChI=1S/C17H17ClN2O3/c1-17(2,3)11-6-4-10(5-7-11)15(21)20-13-8-14(18)19-9-12(13)16(22)23/h4-9H,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyAYIBPZCBXBEWFO-UHFFFAOYSA-N
XLogP3.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.98
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 4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid (CID 162654125) is 4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ncc2C(=O)O)cc1.
What is the InChIKey of 4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid?
The InChIKey is AYIBPZCBXBEWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-17(2,3)11-6-4-10(5-7-11)15(21)20-13-8-14(18)19-9-12(13)16(22)23/h4-9H,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid?
4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 162654125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).