(3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine

C21H26FN3 — CID 134188061

IUPAC(3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine
SMILESC=C/C(=C/C(F)=C(C)C)C(=C)NC(=C/C)/C=C(\C=C)n1cc(C)cn1
InChIInChI=1S/C21H26FN3/c1-8-18(11-21(22)15(4)5)17(7)24-19(9-2)12-20(10-3)25-14-16(6)13-23-25/h8-14,24H,1,3,7H2,2,4-6H3/b18-11-,19-9+,20-12+
InChIKeyAWFCODJUAKCQNN-WDYZNFGSSA-N
MW339.46 g/mol
LogP5.60
Rot. Bonds8

About (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine

(3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine (PubChem CID 134188061) has the molecular formula C21H26FN3 and a molecular weight of 339.46 g/mol. Its IUPAC name is (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine
PubChem CID134188061
Molecular FormulaC21H26FN3
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name(3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine
SMILESC=C/C(=C/C(F)=C(C)C)C(=C)NC(=C/C)/C=C(\C=C)n1cc(C)cn1
InChIInChI=1S/C21H26FN3/c1-8-18(11-21(22)15(4)5)17(7)24-19(9-2)12-20(10-3)25-14-16(6)13-23-25/h8-14,24H,1,3,7H2,2,4-6H3/b18-11-,19-9+,20-12+
InChIKeyAWFCODJUAKCQNN-WDYZNFGSSA-N
XLogP5.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine 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 (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine (CID 134188061) is (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine is C=C/C(=C/C(F)=C(C)C)C(=C)NC(=C/C)/C=C(\C=C)n1cc(C)cn1.
What is the InChIKey of (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine?
The InChIKey is AWFCODJUAKCQNN-WDYZNFGSSA-N. The full InChI is InChI=1S/C21H26FN3/c1-8-18(11-21(22)15(4)5)17(7)24-19(9-2)12-20(10-3)25-14-16(6)13-23-25/h8-14,24H,1,3,7H2,2,4-6H3/b18-11-,19-9+,20-12+.
What are the key properties of (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine?
(3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine has a molecular weight of 339.46 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 134188061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).