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

C23H27ClFN3O4 — CID 162533719

IUPACtert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(c1cccnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C23H27ClFN3O4/c1-23(2,3)32-20(30)15-27-22(31)21(17-7-5-10-26-14-17)28(19(29)13-24)11-9-16-6-4-8-18(25)12-16/h4-8,10,12,14,21H,9,11,13,15H2,1-3H3,(H,27,31)
InChIKeyOBRBBYOCDWGTEK-UHFFFAOYSA-N
MW463.94 g/mol
LogP3.03
Rot. Bonds9

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

tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate (PubChem CID 162533719) has the molecular formula C23H27ClFN3O4 and a molecular weight of 463.94 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate
PubChem CID162533719
Molecular FormulaC23H27ClFN3O4
Molecular Weight463.94 g/mol
Exact Mass463.17
IUPAC Nametert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(c1cccnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C23H27ClFN3O4/c1-23(2,3)32-20(30)15-27-22(31)21(17-7-5-10-26-14-17)28(19(29)13-24)11-9-16-6-4-8-18(25)12-16/h4-8,10,12,14,21H,9,11,13,15H2,1-3H3,(H,27,31)
InChIKeyOBRBBYOCDWGTEK-UHFFFAOYSA-N
XLogP3.03
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate with MolForge

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Related Compounds

2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396332
2-[(chloroacetyl)(4-fluorophenyl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 4380267
2-(N-(2-chloro-1-oxoethyl)-3,4-dimethylanilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide
CID 4381125
WO2021219089, INSCoV-110A
CID 162533584
WO2021219089, INSCoV-110A (1)
CID 162371040
N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide
CID 166631727
2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
CID 166633162
WO2021219089, INSCoV-558
CID 162533717
N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
CID 156596336
(2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide
CID 162396342
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]amino]-4-methylpentanoic acid
CID 137633841
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 155583009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate (CID 162533719) is tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C(c1cccnc1)N(CCc1cccc(F)c1)C(=O)CCl.
What is the InChIKey of tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate?
The InChIKey is OBRBBYOCDWGTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c1-23(2,3)32-20(30)15-27-22(31)21(17-7-5-10-26-14-17)28(19(29)13-24)11-9-16-6-4-8-18(25)12-16/h4-8,10,12,14,21H,9,11,13,15H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate?
tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate has a molecular weight of 463.94 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridin-3-ylacetyl]amino]acetate is sourced from PubChem (CID 162533719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).