(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C17H14FN3O2 — CID 112979529

IUPAC(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2ccccn2)cc1F
InChIInChI=1S/C17H14FN3O2/c1-23-16-6-5-12(9-15(16)18)8-13(10-19)17(22)21-11-14-4-2-3-7-20-14/h2-9H,11H2,1H3,(H,21,22)/b13-8+
InChIKeyBGFKAMJFEFFEFH-MDWZMJQESA-N
MW311.32 g/mol
LogP2.45
Rot. Bonds5

About (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 112979529) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID112979529
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2ccccn2)cc1F
InChIInChI=1S/C17H14FN3O2/c1-23-16-6-5-12(9-15(16)18)8-13(10-19)17(22)21-11-14-4-2-3-7-20-14/h2-9H,11H2,1H3,(H,21,22)/b13-8+
InChIKeyBGFKAMJFEFFEFH-MDWZMJQESA-N
XLogP2.45
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979612
(E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 17373309
(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9334275
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333694
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 24672047
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 112979529) is (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)NCc2ccccn2)cc1F.
What is the InChIKey of (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is BGFKAMJFEFFEFH-MDWZMJQESA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-23-16-6-5-12(9-15(16)18)8-13(10-19)17(22)21-11-14-4-2-3-7-20-14/h2-9H,11H2,1H3,(H,21,22)/b13-8+.
What are the key properties of (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 311.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 112979529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).