(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide

C23H22N4O2 — CID 126238203

IUPAC(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccn3)c2C)cc1
InChIInChI=1S/C23H22N4O2/c1-4-29-21-10-8-20(9-11-21)26-23(28)19(15-24)14-18-13-16(2)27(17(18)3)22-7-5-6-12-25-22/h5-14H,4H2,1-3H3,(H,26,28)/b19-14-
InChIKeyMPZWBECPZFWSMY-RGEXLXHISA-N
MW386.46 g/mol
LogP4.43
Rot. Bonds6

About (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126238203) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID126238203
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccn3)c2C)cc1
InChIInChI=1S/C23H22N4O2/c1-4-29-21-10-8-20(9-11-21)26-23(28)19(15-24)14-18-13-16(2)27(17(18)3)22-7-5-6-12-25-22/h5-14H,4H2,1-3H3,(H,26,28)/b19-14-
InChIKeyMPZWBECPZFWSMY-RGEXLXHISA-N
XLogP4.43
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 4001492
3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3532533
4-[3-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3792339
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 2875606
(Z)-2-cyano-N-cyclohexyl-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)prop-2-enamide
CID 126242063
2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1362923
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2263476
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide (CID 126238203) is (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccn3)c2C)cc1.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is MPZWBECPZFWSMY-RGEXLXHISA-N. The full InChI is InChI=1S/C23H22N4O2/c1-4-29-21-10-8-20(9-11-21)26-23(28)19(15-24)14-18-13-16(2)27(17(18)3)22-7-5-6-12-25-22/h5-14H,4H2,1-3H3,(H,26,28)/b19-14-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 386.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126238203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).