N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide

C26H24ClN5O4 — CID 3372383

IUPACN-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H24ClN5O4/c1-17-13-19(14-20(16-28)26(33)29-22-5-3-21(27)4-6-22)18(2)31(17)23-7-8-24(25(15-23)32(34)35)30-9-11-36-12-10-30/h3-8,13-15H,9-12H2,1-2H3,(H,29,33)
InChIKeySFAPBYVIAPGZNP-UHFFFAOYSA-N
MW505.96 g/mol
LogP5.04
Rot. Bonds6

About N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide

N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide (PubChem CID 3372383) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
PubChem CID3372383
Molecular FormulaC26H24ClN5O4
Molecular Weight505.96 g/mol
Exact Mass505.15
IUPAC NameN-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H24ClN5O4/c1-17-13-19(14-20(16-28)26(33)29-22-5-3-21(27)4-6-22)18(2)31(17)23-7-8-24(25(15-23)32(34)35)30-9-11-36-12-10-30/h3-8,13-15H,9-12H2,1-2H3,(H,29,33)
InChIKeySFAPBYVIAPGZNP-UHFFFAOYSA-N
XLogP5.04
TPSA113.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 6140604
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1352288
2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde
CID 2893124
N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2875852
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 5337299
(E)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126069213
(Z)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912561
(Z)-2-cyano-3-(2-morpholin-4-yl-5-nitrophenyl)-N-phenylprop-2-enamide
CID 126008290
(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1354739
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 44784644
2-[1-(3-chloro-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-chlorophenyl)-2-oxoacetamide
CID 2766069

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide (CID 3372383) is N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide?
The InChIKey is SFAPBYVIAPGZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-17-13-19(14-20(16-28)26(33)29-22-5-3-21(27)4-6-22)18(2)31(17)23-7-8-24(25(15-23)32(34)35)30-9-11-36-12-10-30/h3-8,13-15H,9-12H2,1-2H3,(H,29,33).
What are the key properties of N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide?
N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 505.96 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 3372383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).