About propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322810) has the molecular formula C28H34ClFN6O2
and a molecular weight of 541.07 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate |
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| PubChem CID | 67322810 |
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| Molecular Formula | C28H34ClFN6O2 |
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| Molecular Weight | 541.07 g/mol |
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| Exact Mass | 540.24 |
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| IUPAC Name | propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate |
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| SMILES | CCN(Cc1cnc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cn1)Cc1c(F)cccc1Cl |
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| InChI | InChI=1S/C28H34ClFN6O2/c1-4-34(19-24-25(29)8-5-9-26(24)30)17-21-15-33-22(16-32-21)18-35-11-13-36(14-12-35)27-23(7-6-10-31-27)28(37)38-20(2)3/h5-10,15-16,20H,4,11-14,17-19H2,1-3H3 |
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| InChIKey | GXKHJOSHMKNABE-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 74.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 541.07 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322810) is propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(Cc1cnc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cn1)Cc1c(F)cccc1Cl.
What is the InChIKey of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is GXKHJOSHMKNABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN6O2/c1-4-34(19-24-25(29)8-5-9-26(24)30)17-21-15-33-22(16-32-21)18-35-11-13-36(14-12-35)27-23(7-6-10-31-27)28(37)38-20(2)3/h5-10,15-16,20H,4,11-14,17-19H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 541.07 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).