About benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 39002862) has the molecular formula C26H29FN6O3
and a molecular weight of 492.56 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate |
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| PubChem CID | 39002862 |
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| Molecular Formula | C26H29FN6O3 |
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| Molecular Weight | 492.56 g/mol |
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| Exact Mass | 492.23 |
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| IUPAC Name | benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate |
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| SMILES | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N |
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| InChI | InChI=1S/C26H29FN6O3/c1-17(2)23(31-26(35)36-16-18-7-4-3-5-8-18)25(34)30-14-6-9-22-21(15-28)24(29)33(32-22)20-12-10-19(27)11-13-20/h3-5,7-8,10-13,17,23H,6,9,14,16,29H2,1-2H3,(H,30,34)(H,31,35)/t23-/m0/s1 |
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| InChIKey | COMMWUZQWODMCG-QHCPKHFHSA-N |
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| XLogP | 3.47 |
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| TPSA | 135.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 492.56 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 39002862) is benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is COMMWUZQWODMCG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-17(2)23(31-26(35)36-16-18-7-4-3-5-8-18)25(34)30-14-6-9-22-21(15-28)24(29)33(32-22)20-12-10-19(27)11-13-20/h3-5,7-8,10-13,17,23H,6,9,14,16,29H2,1-2H3,(H,30,34)(H,31,35)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 492.56 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 39002862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).