About (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
(4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 59743527) has the molecular formula C28H36FN5O4S
and a molecular weight of 557.69 g/mol. Its IUPAC name is (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
Molecular Properties
| Compound Name | (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone |
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| PubChem CID | 59743527 |
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| Molecular Formula | C28H36FN5O4S |
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| Molecular Weight | 557.69 g/mol |
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| Exact Mass | 557.25 |
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| IUPAC Name | (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone |
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| SMILES | CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(F)CC3)CC2)n1 |
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| InChI | InChI=1S/C28H36FN5O4S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-34(24)26-10-14-30-28(32-26)31-22-8-6-20(7-9-22)27(35)33-15-11-21(29)12-16-33/h2,4-5,10,13-14,17,20-22H,3,6-9,11-12,15-16,18-19H2,1H3,(H,30,31,32) |
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| InChIKey | VIYFSGRNGSETJB-UHFFFAOYSA-N |
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| XLogP | 4.17 |
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| TPSA | 106.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.69 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 59743527) is (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(F)CC3)CC2)n1.
What is the InChIKey of (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is VIYFSGRNGSETJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O4S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-34(24)26-10-14-30-28(32-26)31-22-8-6-20(7-9-22)27(35)33-15-11-21(29)12-16-33/h2,4-5,10,13-14,17,20-22H,3,6-9,11-12,15-16,18-19H2,1H3,(H,30,31,32).
What are the key properties of (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
(4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 557.69 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 59743527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).