2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide

C22H19FN4O — CID 3596079

IUPAC2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)c1ccc(-n2cccc2C=C(C#N)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O/c1-26(2)19-9-11-20(12-10-19)27-13-3-4-21(27)14-16(15-24)22(28)25-18-7-5-17(23)6-8-18/h3-14H,1-2H3,(H,25,28)
InChIKeyIAGOEFFWZIRENK-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.23
Rot. Bonds5

About 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide

2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 3596079) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID3596079
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)c1ccc(-n2cccc2C=C(C#N)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O/c1-26(2)19-9-11-20(12-10-19)27-13-3-4-21(27)14-16(15-24)22(28)25-18-7-5-17(23)6-8-18/h3-14H,1-2H3,(H,25,28)
InChIKeyIAGOEFFWZIRENK-UHFFFAOYSA-N
XLogP4.23
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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)-N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 1277808
N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 3866477
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3816290
2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide
CID 3284479
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201
(Z)-2-cyano-3-(1-naphthalen-2-ylpyrrol-2-yl)-N-phenylprop-2-enamide
CID 21374474
2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide
CID 954069
(Z)-3-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 126017569
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-hydroxy-N-methylanilino)prop-2-enamide
CID 108851968
(Z)-2-cyano-3-[1-(4-iodophenyl)pyrrol-2-yl]-N-methylprop-2-enamide
CID 7240384

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide (CID 3596079) is 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide is CN(C)c1ccc(-n2cccc2C=C(C#N)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is IAGOEFFWZIRENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-26(2)19-9-11-20(12-10-19)27-13-3-4-21(27)14-16(15-24)22(28)25-18-7-5-17(23)6-8-18/h3-14H,1-2H3,(H,25,28).
What are the key properties of 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide?
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 374.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 3596079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).