diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate

C18H18FN3O4 — CID 13309023

IUPACdiethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(-c2ccncc2)n1)C(=O)OCC
InChIInChI=1S/C18H18FN3O4/c1-3-25-17(23)13(18(24)26-4-2)11-21-15-6-5-14(19)16(22-15)12-7-9-20-10-8-12/h5-11H,3-4H2,1-2H3,(H,21,22)
InChIKeyZKOIGWMGOBYLCA-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.70
Rot. Bonds7

About diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate

diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate (PubChem CID 13309023) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate
PubChem CID13309023
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Namediethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(-c2ccncc2)n1)C(=O)OCC
InChIInChI=1S/C18H18FN3O4/c1-3-25-17(23)13(18(24)26-4-2)11-21-15-6-5-14(19)16(22-15)12-7-9-20-10-8-12/h5-11H,3-4H2,1-2H3,(H,21,22)
InChIKeyZKOIGWMGOBYLCA-UHFFFAOYSA-N
XLogP2.70
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
CID 21315600
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
CID 5338334
diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate
CID 11266009
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
CID 126455488
diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate
CID 134870282

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate (CID 13309023) is diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(F)c(-c2ccncc2)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is ZKOIGWMGOBYLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-3-25-17(23)13(18(24)26-4-2)11-21-15-6-5-14(19)16(22-15)12-7-9-20-10-8-12/h5-11H,3-4H2,1-2H3,(H,21,22).
What are the key properties of diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate has a molecular weight of 359.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 13309023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).