N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid

C54H52BBrF2N8O8 — CID 160616129

IUPACN-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(-c3ccc(F)cc3)c2)n1.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(Br)c2)n1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O3.C21H21BrN4O3.C6H6BFO2/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-6-3-2-4-7-18)32(31-17)22-9-5-8-20(16-22)19-10-12-21(28)13-11-19;1-13-10-18(26(25-13)16-9-5-8-15(22)12-16)21(29)24-17(19(27)20(23)28)11-14-6-3-2-4-7-14;8-6-3-1-5(2-4-6)7(9)10/h2-14,16,23,25,33H,15H2,1H3,(H2,29,34)(H,30,35);2-10,12,17,19,27H,11H2,1H3,(H2,23,28)(H,24,29);1-4,9-10H/t23-,25?;17-,19?;/m00./s1
InChIKeyRGCQVBUSAVZLRC-QWRGEMSVSA-N
MW1069.77 g/mol
LogP4.81
Rot. Bonds16

About N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid

N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid (PubChem CID 160616129) has the molecular formula C54H52BBrF2N8O8 and a molecular weight of 1069.77 g/mol. Its IUPAC name is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid.

Molecular Properties

Compound NameN-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid
PubChem CID160616129
Molecular FormulaC54H52BBrF2N8O8
Molecular Weight1069.77 g/mol
Exact Mass1068.32
IUPAC NameN-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(-c3ccc(F)cc3)c2)n1.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(Br)c2)n1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O3.C21H21BrN4O3.C6H6BFO2/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-6-3-2-4-7-18)32(31-17)22-9-5-8-20(16-22)19-10-12-21(28)13-11-19;1-13-10-18(26(25-13)16-9-5-8-15(22)12-16)21(29)24-17(19(27)20(23)28)11-14-6-3-2-4-7-14;8-6-3-1-5(2-4-6)7(9)10/h2-14,16,23,25,33H,15H2,1H3,(H2,29,34)(H,30,35);2-10,12,17,19,27H,11H2,1H3,(H2,23,28)(H,24,29);1-4,9-10H/t23-,25?;17-,19?;/m00./s1
InChIKeyRGCQVBUSAVZLRC-QWRGEMSVSA-N
XLogP4.81
TPSA260.94 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.77
LogP ≤ 54.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid?
The IUPAC name of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid (CID 160616129) is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid.
What is the SMILES notation for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid?
The canonical SMILES for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(-c3ccc(F)cc3)c2)n1.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(Br)c2)n1.OB(O)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid?
The InChIKey is RGCQVBUSAVZLRC-QWRGEMSVSA-N. The full InChI is InChI=1S/C27H25FN4O3.C21H21BrN4O3.C6H6BFO2/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-6-3-2-4-7-18)32(31-17)22-9-5-8-20(16-22)19-10-12-21(28)13-11-19;1-13-10-18(26(25-13)16-9-5-8-15(22)12-16)21(29)24-17(19(27)20(23)28)11-14-6-3-2-4-7-14;8-6-3-1-5(2-4-6)7(9)10/h2-14,16,23,25,33H,15H2,1H3,(H2,29,34)(H,30,35);2-10,12,17,19,27H,11H2,1H3,(H2,23,28)(H,24,29);1-4,9-10H/t23-,25?;17-,19?;/m00./s1.
What are the key properties of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid?
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid has a molecular weight of 1069.77 g/mol, XLogP of 4.81, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide;(4-fluorophenyl)boronic acid is sourced from PubChem (CID 160616129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).