5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid

C12H14BrN3O3 — CID 113406289

IUPAC5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1NCC(=O)N1CCCC1
InChIInChI=1S/C12H14BrN3O3/c13-8-5-9(12(18)19)11(14-6-8)15-7-10(17)16-3-1-2-4-16/h5-6H,1-4,7H2,(H,14,15)(H,18,19)
InChIKeySHXWOTOYLKFWOC-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.58
Rot. Bonds4

About 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid

5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid (PubChem CID 113406289) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid
PubChem CID113406289
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1NCC(=O)N1CCCC1
InChIInChI=1S/C12H14BrN3O3/c13-8-5-9(12(18)19)11(14-6-8)15-7-10(17)16-3-1-2-4-16/h5-6H,1-4,7H2,(H,14,15)(H,18,19)
InChIKeySHXWOTOYLKFWOC-UHFFFAOYSA-N
XLogP1.58
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Prop-2-enylamino)pyridine-3-carboxylic acid
CID 28399894
2-(2,2-Dimethylpropanamido)pyridine-3-carboxylic acid
CID 2779758
Methyl 5-bromo-2-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 60156221
2-Amino-5-bromonicotinic acid
CID 737445
6-(Acetylamino)nicotinic acid
CID 419744
6-(Pyrrolidin-1-yl)nicotinic acid
CID 738055
5-Bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylic acid
CID 60156224
Methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate
CID 118263627
2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 21956273
6-Amino-5-bromo-nicotinic acid
CID 22742028
5-Bromo-2-morpholinonicotinic acid
CID 25918916
5-Bromo-2-(dimethylamino)pyridine-3-carboxylic acid
CID 54593208

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid (CID 113406289) is 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid is O=C(O)c1cc(Br)cnc1NCC(=O)N1CCCC1.
What is the InChIKey of 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid?
The InChIKey is SHXWOTOYLKFWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-8-5-9(12(18)19)11(14-6-8)15-7-10(17)16-3-1-2-4-16/h5-6H,1-4,7H2,(H,14,15)(H,18,19).
What are the key properties of 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid?
5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid has a molecular weight of 328.17 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 113406289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).