4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide

C18H20ClFN4O3 — CID 167012299

IUPAC4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide
SMILESC=C/C(=C\C(F)=C\Cl)OCC(=O)NCCC(=C)C(=O)NCc1cccnn1
InChIInChI=1S/C18H20ClFN4O3/c1-3-16(9-14(20)10-19)27-12-17(25)21-8-6-13(2)18(26)22-11-15-5-4-7-23-24-15/h3-5,7,9-10H,1-2,6,8,11-12H2,(H,21,25)(H,22,26)/b14-10-,16-9+
InChIKeyCLLKQZZEOURDCF-ZMWMZOIBSA-N
MW394.83 g/mol
LogP2.29
Rot. Bonds11

About 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide

4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide (PubChem CID 167012299) has the molecular formula C18H20ClFN4O3 and a molecular weight of 394.83 g/mol. Its IUPAC name is 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide
PubChem CID167012299
Molecular FormulaC18H20ClFN4O3
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Name4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide
SMILESC=C/C(=C\C(F)=C\Cl)OCC(=O)NCCC(=C)C(=O)NCc1cccnn1
InChIInChI=1S/C18H20ClFN4O3/c1-3-16(9-14(20)10-19)27-12-17(25)21-8-6-13(2)18(26)22-11-15-5-4-7-23-24-15/h3-5,7,9-10H,1-2,6,8,11-12H2,(H,21,25)(H,22,26)/b14-10-,16-9+
InChIKeyCLLKQZZEOURDCF-ZMWMZOIBSA-N
XLogP2.29
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]but-1-en-2-yl]-5-methylpyridine-3-carboxamide
CID 170000937
4-[[2-[(3E,5E)-6-chloro-5-methylhexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]butanamide
CID 167012627
2-chloro-N-(pyridazin-3-ylmethyl)acetamide
CID 106895472
2-(prop-2-enylamino)-N-(pyridazin-3-ylmethyl)acetamide
CID 106896069
2-(propylamino)-N-(pyridazin-3-ylmethyl)acetamide
CID 106896058
2-hydroxyethyl N-(pyridazin-3-ylmethyl)carbamate
CID 106897873
2-(2-aminophenyl)-N-(pyridazin-3-ylmethyl)acetamide
CID 106894537
3-(cyclopropylamino)-N-(pyridazin-3-ylmethyl)propanamide
CID 106896105
N-(pyridazin-3-ylmethyl)formamide
CID 23498776
2-chloro-N-(pyridazin-3-ylmethyl)propanamide
CID 106895464
5-chloro-N-(pyridazin-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 106895536
2-(ethylamino)-N-(pyridazin-3-ylmethyl)acetamide
CID 106896183

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide?
The IUPAC name of 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide (CID 167012299) is 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide?
The canonical SMILES for 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide is C=C/C(=C\C(F)=C\Cl)OCC(=O)NCCC(=C)C(=O)NCc1cccnn1.
What is the InChIKey of 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide?
The InChIKey is CLLKQZZEOURDCF-ZMWMZOIBSA-N. The full InChI is InChI=1S/C18H20ClFN4O3/c1-3-16(9-14(20)10-19)27-12-17(25)21-8-6-13(2)18(26)22-11-15-5-4-7-23-24-15/h3-5,7,9-10H,1-2,6,8,11-12H2,(H,21,25)(H,22,26)/b14-10-,16-9+.
What are the key properties of 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide?
4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide has a molecular weight of 394.83 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide is sourced from PubChem (CID 167012299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).