methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate

C17H15FN2O3 — CID 2372516

IUPACmethyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate
SMILESCOC(=O)/C(=C\c1cccnc1)N(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c1-20(16(21)13-5-7-14(18)8-6-13)15(17(22)23-2)10-12-4-3-9-19-11-12/h3-11H,1-2H3/b15-10+
InChIKeyLYFRSZZVBADXIP-XNTDXEJSSA-N
MW314.32 g/mol
LogP2.51
Rot. Bonds4

About methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate

methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate (PubChem CID 2372516) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate
PubChem CID2372516
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Namemethyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate
SMILESCOC(=O)/C(=C\c1cccnc1)N(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c1-20(16(21)13-5-7-14(18)8-6-13)15(17(22)23-2)10-12-4-3-9-19-11-12/h3-11H,1-2H3/b15-10+
InChIKeyLYFRSZZVBADXIP-XNTDXEJSSA-N
XLogP2.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-N-[(E)-1-(morpholine-4-carbonyl)-2-pyridin-3-yl-vinyl]-benzamide
CID 1835917
TC-Dapk 6
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N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
CID 1121562
(Z)-2-Benzoylamino-3-pyridin-3-yl-acrylic acid allyl ester
CID 1913200
4-fluoro-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]benzamide
CID 2530249
2-fluoro-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]benzamide
CID 4781382
Isopropyl 2-(benzoylamino)-3-(3-pyridinyl)acrylate
CID 5754763
5-(3-Fluoro-phenylethynyl)-pyridine-2-carboxylic acid tert-butyl-methyl-amide
CID 66570997
(2,2-Dimethylmorpholin-4-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
CID 66571295
(5-((3-Fluorophenyl)ethynyl)pyridin-2-yl)(morpholino)methanone
CID 70789093
5-(3-Fluoro-phenylethynyl)-pyridine-2-carboxylic acid tert-butyl-ethyl-amide
CID 73602810
(3,3-Dimethyl-morpholin-4-yl)[5-(3-fluoro-phenylethynyl)-pyridin-2-yl]-methanone
CID 73775703

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate (CID 2372516) is methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate is COC(=O)/C(=C\c1cccnc1)N(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate?
The InChIKey is LYFRSZZVBADXIP-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-20(16(21)13-5-7-14(18)8-6-13)15(17(22)23-2)10-12-4-3-9-19-11-12/h3-11H,1-2H3/b15-10+.
What are the key properties of methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate?
methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate has a molecular weight of 314.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(4-fluorobenzoyl)-methylamino]-3-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 2372516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).