About N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide
N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide (PubChem CID 163369297) has the molecular formula C21H18ClF2N5OS
and a molecular weight of 461.93 g/mol. Its IUPAC name is N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide.
Molecular Properties
| Compound Name | N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide |
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| PubChem CID | 163369297 |
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| Molecular Formula | C21H18ClF2N5OS |
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| Molecular Weight | 461.93 g/mol |
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| Exact Mass | 461.09 |
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| IUPAC Name | N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide |
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| SMILES | C/N=C/c1cc(-c2cc(NSc3cc(Cl)cnc3OC)cc(F)c2F)ccc1/N=C/N |
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| InChI | InChI=1S/C21H18ClF2N5OS/c1-26-9-13-5-12(3-4-18(13)28-11-25)16-7-15(8-17(23)20(16)24)29-31-19-6-14(22)10-27-21(19)30-2/h3-11,29H,1-2H3,(H2,25,28)/b26-9+ |
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| InChIKey | GIZZMVQBDAWZKH-JQAMDZJQSA-N |
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| XLogP | 5.48 |
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| TPSA | 84.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.93 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide?
The IUPAC name of N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide (CID 163369297) is N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide.
What is the SMILES notation for N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide?
The canonical SMILES for N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide is C/N=C/c1cc(-c2cc(NSc3cc(Cl)cnc3OC)cc(F)c2F)ccc1/N=C/N.
What is the InChIKey of N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide?
The InChIKey is GIZZMVQBDAWZKH-JQAMDZJQSA-N. The full InChI is InChI=1S/C21H18ClF2N5OS/c1-26-9-13-5-12(3-4-18(13)28-11-25)16-7-15(8-17(23)20(16)24)29-31-19-6-14(22)10-27-21(19)30-2/h3-11,29H,1-2H3,(H2,25,28)/b26-9+.
What are the key properties of N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide?
N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide has a molecular weight of 461.93 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,3-difluorophenyl]-2-(methyliminomethyl)phenyl]methanimidamide is sourced from PubChem (CID 163369297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).