5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid

C23H21BrN4O3 — CID 53009328

IUPAC5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCN(c3ccccc3)CC2)c(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN4O3/c24-17-8-6-16(7-9-17)22(29)26-18-14-20(23(30)31)21(25-15-18)28-12-10-27(11-13-28)19-4-2-1-3-5-19/h1-9,14-15H,10-13H2,(H,26,29)(H,30,31)
InChIKeyRNIJXOVHZWSBHY-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.12
Rot. Bonds5

About 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid

5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 53009328) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID53009328
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCN(c3ccccc3)CC2)c(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN4O3/c24-17-8-6-16(7-9-17)22(29)26-18-14-20(23(30)31)21(25-15-18)28-12-10-27(11-13-28)19-4-2-1-3-5-19/h1-9,14-15H,10-13H2,(H,26,29)(H,30,31)
InChIKeyRNIJXOVHZWSBHY-UHFFFAOYSA-N
XLogP4.12
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 53009328) is 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid is O=C(Nc1cnc(N2CCN(c3ccccc3)CC2)c(C(=O)O)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is RNIJXOVHZWSBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c24-17-8-6-16(7-9-17)22(29)26-18-14-20(23(30)31)21(25-15-18)28-12-10-27(11-13-28)19-4-2-1-3-5-19/h1-9,14-15H,10-13H2,(H,26,29)(H,30,31).
What are the key properties of 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid?
5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 481.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromobenzoyl)amino]-2-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 53009328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).