4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid

C11H11N3O4 — CID 123668333

IUPAC4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid
SMILESCOc1cc(C#N)cnc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H11N3O4/c1-18-8-4-7(5-12)6-13-11(8)14-9(15)2-3-10(16)17/h4,6H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyUPYCMQCTKNUGSC-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.77
Rot. Bonds5

About 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid

4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid (PubChem CID 123668333) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid
PubChem CID123668333
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid
SMILESCOc1cc(C#N)cnc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H11N3O4/c1-18-8-4-7(5-12)6-13-11(8)14-9(15)2-3-10(16)17/h4,6H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyUPYCMQCTKNUGSC-UHFFFAOYSA-N
XLogP0.77
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
6-amino-5-methoxypyridine-3-carbonitrile
CID 89437143
4-(4-cyano-2-methoxyphenoxy)-N-(6-methoxy-3-pyridinyl)butanamide
CID 46484895
N-(5-cyano-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 62353143
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
4-(4-cyano-2-methoxyphenoxy)-N-(1-phenylpyrazol-4-yl)butanamide
CID 60590949
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
N-(5-cyano-2-pyridinyl)-4-methylpentanamide
CID 55209976
3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid
CID 82233585

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid (CID 123668333) is 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid is COc1cc(C#N)cnc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid?
The InChIKey is UPYCMQCTKNUGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-8-4-7(5-12)6-13-11(8)14-9(15)2-3-10(16)17/h4,6H,2-3H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid?
4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid has a molecular weight of 249.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 123668333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).