About N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 155517096) has the molecular formula C28H20ClF2N7O2
and a molecular weight of 559.96 g/mol. Its IUPAC name is N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 155517096 |
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| Molecular Formula | C28H20ClF2N7O2 |
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| Molecular Weight | 559.96 g/mol |
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| Exact Mass | 559.13 |
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| IUPAC Name | N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide |
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| SMILES | Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(F)n4)c(F)cc3Cl)n(-c3ccccc3)n2)ccn1 |
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| InChI | InChI=1S/C28H20ClF2N7O2/c29-20-13-21(30)19(22-7-4-8-24(31)35-22)12-18(20)27(39)36-26-14-23(37-38(26)17-5-2-1-3-6-17)28(40)34-15-16-9-10-33-25(32)11-16/h1-14H,15H2,(H2,32,33)(H,34,40)(H,36,39) |
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| InChIKey | BNGJPYRRULVOGK-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 127.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.96 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (CID 155517096) is N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(F)n4)c(F)cc3Cl)n(-c3ccccc3)n2)ccn1.
What is the InChIKey of N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is BNGJPYRRULVOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N7O2/c29-20-13-21(30)19(22-7-4-8-24(31)35-22)12-18(20)27(39)36-26-14-23(37-38(26)17-5-2-1-3-6-17)28(40)34-15-16-9-10-33-25(32)11-16/h1-14H,15H2,(H2,32,33)(H,34,40)(H,36,39).
What are the key properties of N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 559.96 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 155517096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).