About [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate
[4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate (PubChem CID 139472531) has the molecular formula C26H26ClFN6O
and a molecular weight of 492.99 g/mol. Its IUPAC name is [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate.
Molecular Properties
| Compound Name | [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate |
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| PubChem CID | 139472531 |
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| Molecular Formula | C26H26ClFN6O |
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| Molecular Weight | 492.99 g/mol |
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| Exact Mass | 492.18 |
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| IUPAC Name | [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate |
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| SMILES | [H]/N=C(\O/C(=N/[H])C1CCCN(Cc2ccccc2F)C1)c1ccc(N)c(/C(=N/[H])c2ccnc(Cl)c2)c1 |
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| InChI | InChI=1S/C26H26ClFN6O/c27-23-13-16(9-10-33-23)24(30)20-12-17(7-8-22(20)29)25(31)35-26(32)19-5-3-11-34(15-19)14-18-4-1-2-6-21(18)28/h1-2,4,6-10,12-13,19,30-32H,3,5,11,14-15,29H2/b30-24+,31-25-,32-26+ |
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| InChIKey | DCRRXMCEFNZMRP-MTNULARSSA-N |
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| XLogP | 5.10 |
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| TPSA | 122.93 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.99 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate?
The IUPAC name of [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate (CID 139472531) is [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate.
What is the SMILES notation for [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate?
The canonical SMILES for [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate is [H]/N=C(\O/C(=N/[H])C1CCCN(Cc2ccccc2F)C1)c1ccc(N)c(/C(=N/[H])c2ccnc(Cl)c2)c1.
What is the InChIKey of [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate?
The InChIKey is DCRRXMCEFNZMRP-MTNULARSSA-N. The full InChI is InChI=1S/C26H26ClFN6O/c27-23-13-16(9-10-33-23)24(30)20-12-17(7-8-22(20)29)25(31)35-26(32)19-5-3-11-34(15-19)14-18-4-1-2-6-21(18)28/h1-2,4,6-10,12-13,19,30-32H,3,5,11,14-15,29H2/b30-24+,31-25-,32-26+.
What are the key properties of [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate?
[4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate has a molecular weight of 492.99 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2-fluorophenyl)methyl]piperidine-3-carboximidate is sourced from PubChem (CID 139472531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).