About methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate
methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 167156297) has the molecular formula C25H25Cl2FN6O3
and a molecular weight of 547.42 g/mol. Its IUPAC name is methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 167156297 |
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| Molecular Formula | C25H25Cl2FN6O3 |
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| Molecular Weight | 547.42 g/mol |
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| Exact Mass | 546.13 |
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| IUPAC Name | methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate |
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| SMILES | [H]/N=C(\c1ccc(N2CCN(C(=O)OC)CC2)nc1)c1cc(O[C@H](C)c2c(Cl)cnc(F)c2Cl)ccc1N |
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| InChI | InChI=1S/C25H25Cl2FN6O3/c1-14(21-18(26)13-32-24(28)22(21)27)37-16-4-5-19(29)17(11-16)23(30)15-3-6-20(31-12-15)33-7-9-34(10-8-33)25(35)36-2/h3-6,11-14,30H,7-10,29H2,1-2H3/b30-23+/t14-/m1/s1 |
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| InChIKey | PDZIYNHUHDGJGN-GMRHKKJLSA-N |
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| XLogP | 4.95 |
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| TPSA | 117.66 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.42 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 167156297) is methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate is [H]/N=C(\c1ccc(N2CCN(C(=O)OC)CC2)nc1)c1cc(O[C@H](C)c2c(Cl)cnc(F)c2Cl)ccc1N.
What is the InChIKey of methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PDZIYNHUHDGJGN-GMRHKKJLSA-N. The full InChI is InChI=1S/C25H25Cl2FN6O3/c1-14(21-18(26)13-32-24(28)22(21)27)37-16-4-5-19(29)17(11-16)23(30)15-3-6-20(31-12-15)33-7-9-34(10-8-33)25(35)36-2/h3-6,11-14,30H,7-10,29H2,1-2H3/b30-23+/t14-/m1/s1.
What are the key properties of methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate?
methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 547.42 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167156297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).