About N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide
N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide (PubChem CID 163609853) has the molecular formula C21H20ClFN6O2
and a molecular weight of 442.88 g/mol. Its IUPAC name is N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide |
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| PubChem CID | 163609853 |
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| Molecular Formula | C21H20ClFN6O2 |
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| Molecular Weight | 442.88 g/mol |
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| Exact Mass | 442.13 |
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| IUPAC Name | N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide |
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| SMILES | Nc1ccc(-c2ccc(F)nc2)cc1NC(=O)c1cnc(N2CC(CO)(CCl)C2)cn1 |
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| InChI | InChI=1S/C21H20ClFN6O2/c22-9-21(12-30)10-29(11-21)19-8-25-17(7-27-19)20(31)28-16-5-13(1-3-15(16)24)14-2-4-18(23)26-6-14/h1-8,30H,9-12,24H2,(H,28,31) |
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| InChIKey | HEYXIRVVHFTHPG-UHFFFAOYSA-N |
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| XLogP | 2.55 |
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| TPSA | 117.26 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 442.88 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide (CID 163609853) is N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide is Nc1ccc(-c2ccc(F)nc2)cc1NC(=O)c1cnc(N2CC(CO)(CCl)C2)cn1.
What is the InChIKey of N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is HEYXIRVVHFTHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c22-9-21(12-30)10-29(11-21)19-8-25-17(7-27-19)20(31)28-16-5-13(1-3-15(16)24)14-2-4-18(23)26-6-14/h1-8,30H,9-12,24H2,(H,28,31).
What are the key properties of N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide?
N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-5-[3-(chloromethyl)-3-(hydroxymethyl)azetidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 163609853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).