methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate

C24H20FN3O4 — CID 74416619

IUPACmethyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccn2)cc(NC(=O)C=Cc2cccc(F)c2)c1
InChIInChI=1S/C24H20FN3O4/c1-32-24(31)18-11-17(15-27-23(30)21-7-2-3-10-26-21)13-20(14-18)28-22(29)9-8-16-5-4-6-19(25)12-16/h2-14H,15H2,1H3,(H,27,30)(H,28,29)
InChIKeyDOHURYDMZSALEG-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.59
Rot. Bonds7

About methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate

methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate (PubChem CID 74416619) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
PubChem CID74416619
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Namemethyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccccn2)cc(NC(=O)C=Cc2cccc(F)c2)c1
InChIInChI=1S/C24H20FN3O4/c1-32-24(31)18-11-17(15-27-23(30)21-7-2-3-10-26-21)13-20(14-18)28-22(29)9-8-16-5-4-6-19(25)12-16/h2-14H,15H2,1H3,(H,27,30)(H,28,29)
InChIKeyDOHURYDMZSALEG-UHFFFAOYSA-N
XLogP3.59
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
CID 42367388
methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate
CID 42355828
methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate
CID 74501625
methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
CID 25290649
N-[(3-acetamidophenyl)methyl]pyridine-2-carboxamide
CID 46477958
dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
CID 1358416
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
N-[(3,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 47024016
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
(E)-3-(3-fluorophenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933927

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
The IUPAC name of methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate (CID 74416619) is methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
The canonical SMILES for methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate is COC(=O)c1cc(CNC(=O)c2ccccn2)cc(NC(=O)C=Cc2cccc(F)c2)c1.
What is the InChIKey of methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
The InChIKey is DOHURYDMZSALEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4/c1-32-24(31)18-11-17(15-27-23(30)21-7-2-3-10-26-21)13-20(14-18)28-22(29)9-8-16-5-4-6-19(25)12-16/h2-14H,15H2,1H3,(H,27,30)(H,28,29).
What are the key properties of methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate?
methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate has a molecular weight of 433.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate is sourced from PubChem (CID 74416619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).