(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'}

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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).