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

C21H18N4O — CID 875563

IUPAC(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1
InChIInChI=1S/C21H18N4O/c1-15-11-17(16(2)25(15)20-9-6-10-23-14-20)12-18(13-22)21(26)24-19-7-4-3-5-8-19/h3-12,14H,1-2H3,(H,24,26)/b18-12-
InChIKeyBKPISNOVXQINQT-PDGQHHTCSA-N
MW342.40 g/mol
LogP4.03
Rot. Bonds4

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

(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide (PubChem CID 875563) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide
PubChem CID875563
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1
InChIInChI=1S/C21H18N4O/c1-15-11-17(16(2)25(15)20-9-6-10-23-14-20)12-18(13-22)21(26)24-19-7-4-3-5-8-19/h3-12,14H,1-2H3,(H,24,26)/b18-12-
InChIKeyBKPISNOVXQINQT-PDGQHHTCSA-N
XLogP4.03
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide (CID 875563) is (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide?
The InChIKey is BKPISNOVXQINQT-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15-11-17(16(2)25(15)20-9-6-10-23-14-20)12-18(13-22)21(26)24-19-7-4-3-5-8-19/h3-12,14H,1-2H3,(H,24,26)/b18-12-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide has a molecular weight of 342.40 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 875563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).