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

C28H24F2N4O5 — CID 10369849

IUPACbenzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate
SMILESO=C(CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cc(-c2ccccc2)[nH]n1)OCc1ccccc1
InChIInChI=1S/C28H24F2N4O5/c29-20-11-19(12-21(30)13-20)26(36)28(38)31-23(15-25(35)39-16-17-7-3-1-4-8-17)27(37)32-24-14-22(33-34-24)18-9-5-2-6-10-18/h1-14,23,26,36H,15-16H2,(H,31,38)(H2,32,33,34,37)
InChIKeyFHEQXQXYBBKHTQ-UHFFFAOYSA-N
MW534.52 g/mol
LogP3.65
Rot. Bonds10

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

benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate (PubChem CID 10369849) has the molecular formula C28H24F2N4O5 and a molecular weight of 534.52 g/mol. Its IUPAC name is benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate
PubChem CID10369849
Molecular FormulaC28H24F2N4O5
Molecular Weight534.52 g/mol
Exact Mass534.17
IUPAC Namebenzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate
SMILESO=C(CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cc(-c2ccccc2)[nH]n1)OCc1ccccc1
InChIInChI=1S/C28H24F2N4O5/c29-20-11-19(12-21(30)13-20)26(36)28(38)31-23(15-25(35)39-16-17-7-3-1-4-8-17)27(37)32-24-14-22(33-34-24)18-9-5-2-6-10-18/h1-14,23,26,36H,15-16H2,(H,31,38)(H2,32,33,34,37)
InChIKeyFHEQXQXYBBKHTQ-UHFFFAOYSA-N
XLogP3.65
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate?
The IUPAC name of benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate (CID 10369849) is benzyl 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 benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate?
The canonical SMILES for benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate is O=C(CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cc(-c2ccccc2)[nH]n1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate?
The InChIKey is FHEQXQXYBBKHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O5/c29-20-11-19(12-21(30)13-20)26(36)28(38)31-23(15-25(35)39-16-17-7-3-1-4-8-17)27(37)32-24-14-22(33-34-24)18-9-5-2-6-10-18/h1-14,23,26,36H,15-16H2,(H,31,38)(H2,32,33,34,37).
What are the key properties of benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate?
benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate has a molecular weight of 534.52 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-4-oxo-4-[(5-phenyl-1H-pyrazol-3-yl)amino]butanoate is sourced from PubChem (CID 10369849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).