2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide

C22H27ClFN5O3 — CID 168791146

IUPAC2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide
SMILESO=C(NCCN1CCOCC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C22H27ClFN5O3/c23-15-20(30)29(8-5-17-2-1-3-19(24)14-17)21(18-4-6-26-27-16-18)22(31)25-7-9-28-10-12-32-13-11-28/h1-4,6,14,16,21H,5,7-13,15H2,(H,25,31)
InChIKeyJXDWLUMDRFDRRO-UHFFFAOYSA-N
MW463.94 g/mol
LogP1.42
Rot. Bonds10

About 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide

2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide (PubChem CID 168791146) has the molecular formula C22H27ClFN5O3 and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide
PubChem CID168791146
Molecular FormulaC22H27ClFN5O3
Molecular Weight463.94 g/mol
Exact Mass463.18
IUPAC Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide
SMILESO=C(NCCN1CCOCC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C22H27ClFN5O3/c23-15-20(30)29(8-5-17-2-1-3-19(24)14-17)21(18-4-6-26-27-16-18)22(31)25-7-9-28-10-12-32-13-11-28/h1-4,6,14,16,21H,5,7-13,15H2,(H,25,31)
InChIKeyJXDWLUMDRFDRRO-UHFFFAOYSA-N
XLogP1.42
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

WO2021219089, INSCoV-537
CID 162533700
Tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate
CID 168791123
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide
CID 168791126
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide
CID 168791135
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide
CID 168791196
WO2021219089, INSCoV-537 (2)
CID 162533728
N-[[4-[3-(3-fluorophenyl)propanoyl]morpholin-3-yl]methyl]pyridazine-3-carboxamide
CID 166402387

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide (CID 168791146) is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide is O=C(NCCN1CCOCC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide?
The InChIKey is JXDWLUMDRFDRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5O3/c23-15-20(30)29(8-5-17-2-1-3-19(24)14-17)21(18-4-6-26-27-16-18)22(31)25-7-9-28-10-12-32-13-11-28/h1-4,6,14,16,21H,5,7-13,15H2,(H,25,31).
What are the key properties of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide?
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide has a molecular weight of 463.94 g/mol, XLogP of 1.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide is sourced from PubChem (CID 168791146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).