(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

C20H18N4O2 — CID 829165

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H18N4O2/c1-14-9-16(15(2)24(14)18-5-3-7-22-12-18)10-17(11-21)20(25)23-13-19-6-4-8-26-19/h3-10,12H,13H2,1-2H3,(H,23,25)/b17-10+
InChIKeyROMNKFLHMPMTJP-LICLKQGHSA-N
MW346.39 g/mol
LogP3.31
Rot. Bonds5

About (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 829165) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID829165
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H18N4O2/c1-14-9-16(15(2)24(14)18-5-3-7-22-12-18)10-17(11-21)20(25)23-13-19-6-4-8-26-19/h3-10,12H,13H2,1-2H3,(H,23,25)/b17-10+
InChIKeyROMNKFLHMPMTJP-LICLKQGHSA-N
XLogP3.31
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
CID 2978966
N-{2-Furan-2-yl-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 2874943
2-(2-Furoyl)-1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 4917368
N-{2-Furan-2-yl-1-[(pyridin-2-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5765254
N-[(1Z)-1-(furan-2-yl)-3-oxo-3-{[2-(pyridin-2-yl)ethyl]amino}prop-1-en-2-yl]benzamide
CID 5765256
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180466
N-[(1Z)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-(pyridin-3-yl)prop-1-en-2-yl]furan-2-carboxamide
CID 6996550
(5Z)-5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1616902
7-[(3-acetylphenyl)amino]-6-(2-furylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3237159
N-(4-{[(2-pyridinylmethyl)amino]carbonyl}phenyl)-2-furamide
CID 839474
N-Furan-2-ylmethyl-2-(3-propionyl-indol-1-yl)-acetamide
CID 955329
N-[1-(2-phenylethyl)piperidin-4-yl]-N-(pyridin-3-yl)furan-2-carboxamide
CID 9885961

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 829165) is (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1cccnc1.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is ROMNKFLHMPMTJP-LICLKQGHSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-14-9-16(15(2)24(14)18-5-3-7-22-12-18)10-17(11-21)20(25)23-13-19-6-4-8-26-19/h3-10,12H,13H2,1-2H3,(H,23,25)/b17-10+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 346.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 829165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).