2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid

C25H24N4O4 — CID 135817507

IUPAC2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C25H24N4O4/c1-2-3-15-29(23-21(24(30)31)9-6-14-26-23)16-17-10-12-18(13-11-17)19-7-4-5-8-20(19)22-27-25(32)33-28-22/h4-14H,2-3,15-16H2,1H3,(H,30,31)(H,27,28,32)
InChIKeyUHBAKELXXGUXKS-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.60
Rot. Bonds9

About 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid

2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid (PubChem CID 135817507) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
PubChem CID135817507
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C25H24N4O4/c1-2-3-15-29(23-21(24(30)31)9-6-14-26-23)16-17-10-12-18(13-11-17)19-7-4-5-8-20(19)22-27-25(32)33-28-22/h4-14H,2-3,15-16H2,1H3,(H,30,31)(H,27,28,32)
InChIKeyUHBAKELXXGUXKS-UHFFFAOYSA-N
XLogP4.60
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid
CID 20747541
2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid
CID 19791731
7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid
CID 139619630
N-[(Z)-1-[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]heptan-3-ylideneamino]-N-phenylacetamide
CID 136614722
2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657947
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
CID 19791774
2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid
CID 136622386
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid (CID 135817507) is 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid is CCCCN(Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1)c1ncccc1C(=O)O.
What is the InChIKey of 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The InChIKey is UHBAKELXXGUXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-2-3-15-29(23-21(24(30)31)9-6-14-26-23)16-17-10-12-18(13-11-17)19-7-4-5-8-20(19)22-27-25(32)33-28-22/h4-14H,2-3,15-16H2,1H3,(H,30,31)(H,27,28,32).
What are the key properties of 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 135817507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).