(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide

C22H16Cl2FN3O — CID 6042169

IUPAC(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H16Cl2FN3O/c1-13-10-15(14(2)28(13)20-9-5-6-17(23)21(20)24)11-16(12-26)22(29)27-19-8-4-3-7-18(19)25/h3-11H,1-2H3,(H,27,29)/b16-11+
InChIKeyXJONZEZRJKNTBQ-LFIBNONCSA-N
MW428.29 g/mol
LogP6.09
Rot. Bonds4

About (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 6042169) has the molecular formula C22H16Cl2FN3O and a molecular weight of 428.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
PubChem CID6042169
Molecular FormulaC22H16Cl2FN3O
Molecular Weight428.29 g/mol
Exact Mass427.07
IUPAC Name(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H16Cl2FN3O/c1-13-10-15(14(2)28(13)20-9-5-6-17(23)21(20)24)11-16(12-26)22(29)27-19-8-4-3-7-18(19)25/h3-11H,1-2H3,(H,27,29)/b16-11+
InChIKeyXJONZEZRJKNTBQ-LFIBNONCSA-N
XLogP6.09
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
(Z)-2-cyano-N-(2-fluorophenyl)-3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 21215992
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 92989011
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371133
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
2-[3-[3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3580273
2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126212890

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide (CID 6042169) is (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is XJONZEZRJKNTBQ-LFIBNONCSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O/c1-13-10-15(14(2)28(13)20-9-5-6-17(23)21(20)24)11-16(12-26)22(29)27-19-8-4-3-7-18(19)25/h3-11H,1-2H3,(H,27,29)/b16-11+.
What are the key properties of (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 428.29 g/mol, XLogP of 6.09, 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-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6042169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).