About [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone
[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone (PubChem CID 160851325) has the molecular formula C29H34FN5O3
and a molecular weight of 519.62 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone |
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| PubChem CID | 160851325 |
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| Molecular Formula | C29H34FN5O3 |
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| Molecular Weight | 519.62 g/mol |
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| Exact Mass | 519.26 |
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| IUPAC Name | [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone |
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| SMILES | Cc1c(C2CCN(C(=O)N3CCC(O)C3)CC2C)nn(C(=O)c2ccccc2)c1NCc1ccc(F)cc1 |
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| InChI | InChI=1S/C29H34FN5O3/c1-19-17-33(29(38)34-14-12-24(36)18-34)15-13-25(19)26-20(2)27(31-16-21-8-10-23(30)11-9-21)35(32-26)28(37)22-6-4-3-5-7-22/h3-11,19,24-25,31,36H,12-18H2,1-2H3 |
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| InChIKey | SJHKGPKVNBMWNP-UHFFFAOYSA-N |
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| XLogP | 4.24 |
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| TPSA | 90.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 519.62 |
| LogP ≤ 5 | 4.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone (CID 160851325) is [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone is Cc1c(C2CCN(C(=O)N3CCC(O)C3)CC2C)nn(C(=O)c2ccccc2)c1NCc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone?
The InChIKey is SJHKGPKVNBMWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-19-17-33(29(38)34-14-12-24(36)18-34)15-13-25(19)26-20(2)27(31-16-21-8-10-23(30)11-9-21)35(32-26)28(37)22-6-4-3-5-7-22/h3-11,19,24-25,31,36H,12-18H2,1-2H3.
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone?
[5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone has a molecular weight of 519.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpiperidin-4-yl]-4-methylpyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 160851325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).