2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid

C24H19N3O3 — CID 10983297

IUPAC2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid
SMILESC#CCC(/N=C(\c1ccccc1)c1ccccc1NC(=O)c1ccccn1)C(=O)O
InChIInChI=1S/C24H19N3O3/c1-2-10-21(24(29)30)26-22(17-11-4-3-5-12-17)18-13-6-7-14-19(18)27-23(28)20-15-8-9-16-25-20/h1,3-9,11-16,21H,10H2,(H,27,28)(H,29,30)/b26-22+
InChIKeyVAMRCFWPBALNMT-XTCLZLMSSA-N
MW397.43 g/mol
LogP3.65
Rot. Bonds7

About 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid

2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid (PubChem CID 10983297) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid
PubChem CID10983297
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid
SMILESC#CCC(/N=C(\c1ccccc1)c1ccccc1NC(=O)c1ccccn1)C(=O)O
InChIInChI=1S/C24H19N3O3/c1-2-10-21(24(29)30)26-22(17-11-4-3-5-12-17)18-13-6-7-14-19(18)27-23(28)20-15-8-9-16-25-20/h1,3-9,11-16,21H,10H2,(H,27,28)(H,29,30)/b26-22+
InChIKeyVAMRCFWPBALNMT-XTCLZLMSSA-N
XLogP3.65
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid?
The IUPAC name of 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid (CID 10983297) is 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid?
The canonical SMILES for 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid is C#CCC(/N=C(\c1ccccc1)c1ccccc1NC(=O)c1ccccn1)C(=O)O.
What is the InChIKey of 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid?
The InChIKey is VAMRCFWPBALNMT-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-2-10-21(24(29)30)26-22(17-11-4-3-5-12-17)18-13-6-7-14-19(18)27-23(28)20-15-8-9-16-25-20/h1,3-9,11-16,21H,10H2,(H,27,28)(H,29,30)/b26-22+.
What are the key properties of 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid?
2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid has a molecular weight of 397.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid is sourced from PubChem (CID 10983297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).