(3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide

C21H28FN5O — CID 165128653

IUPAC(3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide
SMILES[H]/N=C/C(/C=C\C(=CC)C(N)=O)=C(/C)c1nc(/C(C=C)=C/N(C)CCF)cn1C
InChIInChI=1S/C21H28FN5O/c1-6-16(20(24)28)8-9-18(12-23)15(3)21-25-19(14-27(21)5)17(7-2)13-26(4)11-10-22/h6-9,12-14,23H,2,10-11H2,1,3-5H3,(H2,24,28)/b9-8-,16-6?,17-13+,18-15-,23-12+
InChIKeyBVRIFXYTXBJYRL-HDEZFZRWSA-N
MW385.49 g/mol
LogP3.26
Rot. Bonds10

About (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide

(3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide (PubChem CID 165128653) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide.

Molecular Properties

Compound Name(3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide
PubChem CID165128653
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name(3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide
SMILES[H]/N=C/C(/C=C\C(=CC)C(N)=O)=C(/C)c1nc(/C(C=C)=C/N(C)CCF)cn1C
InChIInChI=1S/C21H28FN5O/c1-6-16(20(24)28)8-9-18(12-23)15(3)21-25-19(14-27(21)5)17(7-2)13-26(4)11-10-22/h6-9,12-14,23H,2,10-11H2,1,3-5H3,(H2,24,28)/b9-8-,16-6?,17-13+,18-15-,23-12+
InChIKeyBVRIFXYTXBJYRL-HDEZFZRWSA-N
XLogP3.26
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide 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,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide?
The IUPAC name of (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide (CID 165128653) is (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide.
What is the SMILES notation for (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide?
The canonical SMILES for (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide is [H]/N=C/C(/C=C\C(=CC)C(N)=O)=C(/C)c1nc(/C(C=C)=C/N(C)CCF)cn1C.
What is the InChIKey of (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide?
The InChIKey is BVRIFXYTXBJYRL-HDEZFZRWSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-6-16(20(24)28)8-9-18(12-23)15(3)21-25-19(14-27(21)5)17(7-2)13-26(4)11-10-22/h6-9,12-14,23H,2,10-11H2,1,3-5H3,(H2,24,28)/b9-8-,16-6?,17-13+,18-15-,23-12+.
What are the key properties of (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide?
(3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide has a molecular weight of 385.49 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide is sourced from PubChem (CID 165128653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).