About [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
[1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 21050205) has the molecular formula C28H30F2N8O
and a molecular weight of 532.60 g/mol. Its IUPAC name is [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone |
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| PubChem CID | 21050205 |
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| Molecular Formula | C28H30F2N8O |
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| Molecular Weight | 532.60 g/mol |
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| Exact Mass | 532.25 |
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| IUPAC Name | [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone |
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| SMILES | Nc1cnc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)cn1 |
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| InChI | InChI=1S/C28H30F2N8O/c29-19-4-5-24-23(15-19)35-26(22-3-1-2-10-32-22)38(24)21-6-11-37(12-7-21)27(39)28(30)8-13-36(14-9-28)18-20-16-34-25(31)17-33-20/h1-5,10,15-17,21H,6-9,11-14,18H2,(H2,31,34) |
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| InChIKey | DOYUNXORJOSFHQ-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 106.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 532.60 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 21050205) is [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is Nc1cnc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)cn1.
What is the InChIKey of [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is DOYUNXORJOSFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O/c29-19-4-5-24-23(15-19)35-26(22-3-1-2-10-32-22)38(24)21-6-11-37(12-7-21)27(39)28(30)8-13-36(14-9-28)18-20-16-34-25(31)17-33-20/h1-5,10,15-17,21H,6-9,11-14,18H2,(H2,31,34).
What are the key properties of [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
[1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 532.60 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-aminopyrazin-2-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).