2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide

C22H22FN3O2 — CID 5222131

IUPAC2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2cc(F)c(N3CCCC3)cc2C)cc1
InChIInChI=1S/C22H22FN3O2/c1-15-11-21(26-9-3-4-10-26)20(23)13-16(15)12-17(14-24)22(27)25-18-5-7-19(28-2)8-6-18/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,27)
InChIKeyMIUAREQDZDMJQR-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.29
Rot. Bonds5

About 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide

2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 5222131) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID5222131
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2cc(F)c(N3CCCC3)cc2C)cc1
InChIInChI=1S/C22H22FN3O2/c1-15-11-21(26-9-3-4-10-26)20(23)13-16(15)12-17(14-24)22(27)25-18-5-7-19(28-2)8-6-18/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,27)
InChIKeyMIUAREQDZDMJQR-UHFFFAOYSA-N
XLogP4.29
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126235904
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 72688933
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126246961
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2188180
N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 3465289
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(Z)-2-cyano-3-(2-iodophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2688955
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide (CID 5222131) is 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2cc(F)c(N3CCCC3)cc2C)cc1.
What is the InChIKey of 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is MIUAREQDZDMJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-15-11-21(26-9-3-4-10-26)20(23)13-16(15)12-17(14-24)22(27)25-18-5-7-19(28-2)8-6-18/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,27).
What are the key properties of 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide?
2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 379.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5222131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).