3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid

C15H12N4O3 — CID 118717488

IUPAC3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(-c2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C15H12N4O3/c20-12(8-13(21)22)17-10-5-3-9(4-6-10)14-18-11-2-1-7-16-15(11)19-14/h1-7H,8H2,(H,17,20)(H,21,22)(H,16,18,19)
InChIKeyZPXBGXJYLNMKTM-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.04
Rot. Bonds4

About 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid

3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid (PubChem CID 118717488) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid
PubChem CID118717488
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(-c2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C15H12N4O3/c20-12(8-13(21)22)17-10-5-3-9(4-6-10)14-18-11-2-1-7-16-15(11)19-14/h1-7H,8H2,(H,17,20)(H,21,22)(H,16,18,19)
InChIKeyZPXBGXJYLNMKTM-UHFFFAOYSA-N
XLogP2.04
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid (CID 118717488) is 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(-c2nc3ncccc3[nH]2)cc1.
What is the InChIKey of 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid?
The InChIKey is ZPXBGXJYLNMKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-12(8-13(21)22)17-10-5-3-9(4-6-10)14-18-11-2-1-7-16-15(11)19-14/h1-7H,8H2,(H,17,20)(H,21,22)(H,16,18,19).
What are the key properties of 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid?
3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 118717488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).