About 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile
4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 166611543) has the molecular formula C28H30FN7O2
and a molecular weight of 515.59 g/mol. Its IUPAC name is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile |
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| PubChem CID | 166611543 |
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| Molecular Formula | C28H30FN7O2 |
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| Molecular Weight | 515.59 g/mol |
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| Exact Mass | 515.24 |
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| IUPAC Name | 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile |
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| SMILES | CC(C)(O)Cn1ncc2cc(-c3cn(CC(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)c(F)c3)ccc21 |
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| InChI | InChI=1S/C28H30FN7O2/c1-28(2,38)17-36-25-8-7-18(10-21(25)13-32-36)23-15-35(16-26(37)34-9-3-4-22(31)14-34)33-27(23)19-5-6-20(12-30)24(29)11-19/h5-8,10-11,13,15,22,38H,3-4,9,14,16-17,31H2,1-2H3/t22-/m1/s1 |
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| InChIKey | RHRXWEUYDAIKIU-JOCHJYFZSA-N |
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| XLogP | 3.30 |
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| TPSA | 125.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.59 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile (CID 166611543) is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3cn(CC(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is RHRXWEUYDAIKIU-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-28(2,38)17-36-25-8-7-18(10-21(25)13-32-36)23-15-35(16-26(37)34-9-3-4-22(31)14-34)33-27(23)19-5-6-20(12-30)24(29)11-19/h5-8,10-11,13,15,22,38H,3-4,9,14,16-17,31H2,1-2H3/t22-/m1/s1.
What are the key properties of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 515.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166611543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).