2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

C24H16N4O5 — CID 145151403

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCc1nc(C)c(C#Cc2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)o1
InChIInChI=1S/C24H16N4O5/c1-13-22(33-14(2)27-13)4-3-15-5-7-25-18(9-15)20-11-17(24(31)32)12-21(28-20)19-10-16(23(29)30)6-8-26-19/h5-12H,1-2H3,(H,29,30)(H,31,32)
InChIKeyLJBJRLAASOQNFE-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.61
Rot. Bonds4

About 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145151403) has the molecular formula C24H16N4O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145151403
Molecular FormulaC24H16N4O5
Molecular Weight440.42 g/mol
Exact Mass440.11
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCc1nc(C)c(C#Cc2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)o1
InChIInChI=1S/C24H16N4O5/c1-13-22(33-14(2)27-13)4-3-15-5-7-25-18(9-15)20-11-17(24(31)32)12-21(28-20)19-10-16(23(29)30)6-8-26-19/h5-12H,1-2H3,(H,29,30)(H,31,32)
InChIKeyLJBJRLAASOQNFE-UHFFFAOYSA-N
XLogP3.61
TPSA139.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145151403) is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is Cc1nc(C)c(C#Cc2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)o1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is LJBJRLAASOQNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O5/c1-13-22(33-14(2)27-13)4-3-15-5-7-25-18(9-15)20-11-17(24(31)32)12-21(28-20)19-10-16(23(29)30)6-8-26-19/h5-12H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 440.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145151403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).