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

C27H25FN4O3 — CID 153484147

IUPACN-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(-c3ccccc3F)c2)n1
InChIInChI=1S/C27H25FN4O3/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-8-3-2-4-9-18)32(31-17)20-11-7-10-19(16-20)21-12-5-6-13-22(21)28/h2-14,16,23,25,33H,15H2,1H3,(H2,29,34)(H,30,35)/t23-,25?/m0/s1
InChIKeyWLGPQVZKORMMIX-LFQPHHBNSA-N
MW472.52 g/mol
LogP3.17
Rot. Bonds8

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

N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 153484147) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID153484147
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC NameN-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(-c3ccccc3F)c2)n1
InChIInChI=1S/C27H25FN4O3/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-8-3-2-4-9-18)32(31-17)20-11-7-10-19(16-20)21-12-5-6-13-22(21)28/h2-14,16,23,25,33H,15H2,1H3,(H2,29,34)(H,30,35)/t23-,25?/m0/s1
InChIKeyWLGPQVZKORMMIX-LFQPHHBNSA-N
XLogP3.17
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 153484147) is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(-c3ccccc3F)c2)n1.
What is the InChIKey of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is WLGPQVZKORMMIX-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-8-3-2-4-9-18)32(31-17)20-11-7-10-19(16-20)21-12-5-6-13-22(21)28/h2-14,16,23,25,33H,15H2,1H3,(H2,29,34)(H,30,35)/t23-,25?/m0/s1.
What are the key properties of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 153484147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).