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

C16H12FN3O — CID 17373309

IUPAC(E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)NCc1ccccn1
InChIInChI=1S/C16H12FN3O/c17-14-6-4-12(5-7-14)9-13(10-18)16(21)20-11-15-3-1-2-8-19-15/h1-9H,11H2,(H,20,21)/b13-9+
InChIKeyGKSBPCRXGLSVRJ-UKTHLTGXSA-N
MW281.29 g/mol
LogP2.44
Rot. Bonds4

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

(E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 17373309) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID17373309
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name(E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)NCc1ccccn1
InChIInChI=1S/C16H12FN3O/c17-14-6-4-12(5-7-14)9-13(10-18)16(21)20-11-15-3-1-2-8-19-15/h1-9H,11H2,(H,20,21)/b13-9+
InChIKeyGKSBPCRXGLSVRJ-UKTHLTGXSA-N
XLogP2.44
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 112979529
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 24672047
N-[(4-fluorophenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108946374
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
2-(2,5-difluorophenyl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 94285001
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
N'-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propanediamide
CID 108947514
2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 958220
5-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pentanamide
CID 110298088
(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979583
4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid
CID 108845918

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 17373309) is (E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is N#C/C(=C\c1ccc(F)cc1)C(=O)NCc1ccccn1.
What is the InChIKey of (E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is GKSBPCRXGLSVRJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-14-6-4-12(5-7-14)9-13(10-18)16(21)20-11-15-3-1-2-8-19-15/h1-9H,11H2,(H,20,21)/b13-9+.
What are the key properties of (E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 281.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 17373309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).