methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate

C22H20F2N4O5 — CID 10344130

IUPACmethyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate
SMILESCOC(=O)CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C22H20F2N4O5/c1-33-19(29)11-17(25-22(32)20(30)13-7-14(23)9-15(24)8-13)21(31)26-18-10-16(27-28-18)12-5-3-2-4-6-12/h2-10,17,20,30H,11H2,1H3,(H,25,32)(H2,26,27,28,31)
InChIKeyJJECIJNEUSHCFE-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.07
Rot. Bonds8

About methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate

methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate (PubChem CID 10344130) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate
PubChem CID10344130
Molecular FormulaC22H20F2N4O5
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Namemethyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate
SMILESCOC(=O)CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C22H20F2N4O5/c1-33-19(29)11-17(25-22(32)20(30)13-7-14(23)9-15(24)8-13)21(31)26-18-10-16(27-28-18)12-5-3-2-4-6-12/h2-10,17,20,30H,11H2,1H3,(H,25,32)(H2,26,27,28,31)
InChIKeyJJECIJNEUSHCFE-UHFFFAOYSA-N
XLogP2.07
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate?
The IUPAC name of methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate (CID 10344130) is methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate.
What is the SMILES notation for methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate?
The canonical SMILES for methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate is COC(=O)CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate?
The InChIKey is JJECIJNEUSHCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c1-33-19(29)11-17(25-22(32)20(30)13-7-14(23)9-15(24)8-13)21(31)26-18-10-16(27-28-18)12-5-3-2-4-6-12/h2-10,17,20,30H,11H2,1H3,(H,25,32)(H2,26,27,28,31).
What are the key properties of methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate?
methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate has a molecular weight of 458.42 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate is sourced from PubChem (CID 10344130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).