[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C20H25FN4O4S — CID 55404550

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O4S/c1-11-18(12(2)25(5)24-11)23-19(27)13(3)29-20(28)14(4)30-10-17(26)22-16-8-6-15(21)7-9-16/h6-9,13-14H,10H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyLJJNACKPUFEQPF-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.81
Rot. Bonds8

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 55404550) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID55404550
Molecular FormulaC20H25FN4O4S
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O4S/c1-11-18(12(2)25(5)24-11)23-19(27)13(3)29-20(28)14(4)30-10-17(26)22-16-8-6-15(21)7-9-16/h6-9,13-14H,10H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyLJJNACKPUFEQPF-UHFFFAOYSA-N
XLogP2.81
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 55405117
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 8742121
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892874
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 86847428
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 8935435
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55356243
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 8936085
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892863
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083
N-(2-ethyl-6-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639274
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-phenoxypropanoate
CID 8653227

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 55404550) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is Cc1nn(C)c(C)c1NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is LJJNACKPUFEQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c1-11-18(12(2)25(5)24-11)23-19(27)13(3)29-20(28)14(4)30-10-17(26)22-16-8-6-15(21)7-9-16/h6-9,13-14H,10H2,1-5H3,(H,22,26)(H,23,27).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 436.51 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 55404550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).