(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine

C21H26FN5 — CID 129229829

IUPAC(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine
SMILES[H]/N=C(/c1ccc(Cn2ccc(=C/C)/c2=C\C=N\C)c(F)c1)N1CCNCC1
InChIInChI=1S/C21H26FN5/c1-3-16-7-11-27(20(16)6-8-24-2)15-18-5-4-17(14-19(18)22)21(23)26-12-9-25-10-13-26/h3-8,11,14,23,25H,9-10,12-13,15H2,1-2H3/b16-3-,20-6+,23-21-,24-8+
InChIKeyLTVRHDLXNYDFER-CHIAXOIESA-N
MW367.47 g/mol
LogP1.19
Rot. Bonds4

About (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine

(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine (PubChem CID 129229829) has the molecular formula C21H26FN5 and a molecular weight of 367.47 g/mol. Its IUPAC name is (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine.

Molecular Properties

Compound Name(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine
PubChem CID129229829
Molecular FormulaC21H26FN5
Molecular Weight367.47 g/mol
Exact Mass367.22
IUPAC Name(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine
SMILES[H]/N=C(/c1ccc(Cn2ccc(=C/C)/c2=C\C=N\C)c(F)c1)N1CCNCC1
InChIInChI=1S/C21H26FN5/c1-3-16-7-11-27(20(16)6-8-24-2)15-18-5-4-17(14-19(18)22)21(23)26-12-9-25-10-13-26/h3-8,11,14,23,25H,9-10,12-13,15H2,1-2H3/b16-3-,20-6+,23-21-,24-8+
InChIKeyLTVRHDLXNYDFER-CHIAXOIESA-N
XLogP1.19
TPSA56.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine?
The IUPAC name of (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine (CID 129229829) is (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine.
What is the SMILES notation for (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine?
The canonical SMILES for (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine is [H]/N=C(/c1ccc(Cn2ccc(=C/C)/c2=C\C=N\C)c(F)c1)N1CCNCC1.
What is the InChIKey of (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine?
The InChIKey is LTVRHDLXNYDFER-CHIAXOIESA-N. The full InChI is InChI=1S/C21H26FN5/c1-3-16-7-11-27(20(16)6-8-24-2)15-18-5-4-17(14-19(18)22)21(23)26-12-9-25-10-13-26/h3-8,11,14,23,25H,9-10,12-13,15H2,1-2H3/b16-3-,20-6+,23-21-,24-8+.
What are the key properties of (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine?
(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine has a molecular weight of 367.47 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperazine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine is sourced from PubChem (CID 129229829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).