tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate

C22H26ClFN4O4 — CID 168791123

IUPACtert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C22H26ClFN4O4/c1-22(2,3)32-19(30)14-25-21(31)20(16-7-9-26-27-13-16)28(18(29)12-23)10-8-15-5-4-6-17(24)11-15/h4-7,9,11,13,20H,8,10,12,14H2,1-3H3,(H,25,31)
InChIKeyKNEGGEPSDVLVOW-UHFFFAOYSA-N
MW464.93 g/mol
LogP2.42
Rot. Bonds9

About tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate

tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate (PubChem CID 168791123) has the molecular formula C22H26ClFN4O4 and a molecular weight of 464.93 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate
PubChem CID168791123
Molecular FormulaC22H26ClFN4O4
Molecular Weight464.93 g/mol
Exact Mass464.16
IUPAC Nametert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C22H26ClFN4O4/c1-22(2,3)32-19(30)14-25-21(31)20(16-7-9-26-27-13-16)28(18(29)12-23)10-8-15-5-4-6-17(24)11-15/h4-7,9,11,13,20H,8,10,12,14H2,1-3H3,(H,25,31)
InChIKeyKNEGGEPSDVLVOW-UHFFFAOYSA-N
XLogP2.42
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.42
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-558H
CID 162533719
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-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide
CID 168791146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate (CID 168791123) is tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl.
What is the InChIKey of tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate?
The InChIKey is KNEGGEPSDVLVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O4/c1-22(2,3)32-19(30)14-25-21(31)20(16-7-9-26-27-13-16)28(18(29)12-23)10-8-15-5-4-6-17(24)11-15/h4-7,9,11,13,20H,8,10,12,14H2,1-3H3,(H,25,31).
What are the key properties of tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate?
tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate has a molecular weight of 464.93 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate is sourced from PubChem (CID 168791123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).