2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide

C17H14FN3O — CID 66990675

IUPAC2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1cccnc1F)c1ccccc1
InChIInChI=1S/C17H14FN3O/c1-12(13-6-3-2-4-7-13)21-17(22)15(11-19)10-14-8-5-9-20-16(14)18/h2-10,12H,1H3,(H,21,22)
InChIKeySLZFMFARVBSNJP-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.01
Rot. Bonds4

About 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide

2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide (PubChem CID 66990675) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
PubChem CID66990675
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1cccnc1F)c1ccccc1
InChIInChI=1S/C17H14FN3O/c1-12(13-6-3-2-4-7-13)21-17(22)15(11-19)10-14-8-5-9-20-16(14)18/h2-10,12H,1H3,(H,21,22)
InChIKeySLZFMFARVBSNJP-UHFFFAOYSA-N
XLogP3.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-bromo-3-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 24769525
2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
CID 66989580
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166512978
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
CID 24992577
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
3-(3-bromo-4-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990234
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide
CID 126244131
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 18274439
(Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126239185

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide (CID 66990675) is 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)C(C#N)=Cc1cccnc1F)c1ccccc1.
What is the InChIKey of 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is SLZFMFARVBSNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-12(13-6-3-2-4-7-13)21-17(22)15(11-19)10-14-8-5-9-20-16(14)18/h2-10,12H,1H3,(H,21,22).
What are the key properties of 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide?
2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 295.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 66990675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).