About N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide
N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 20595308) has the molecular formula C28H27F2N5O
and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide |
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| PubChem CID | 20595308 |
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| Molecular Formula | C28H27F2N5O |
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| Molecular Weight | 487.55 g/mol |
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| Exact Mass | 487.22 |
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| IUPAC Name | N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide |
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| SMILES | [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCCCC1 |
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| InChI | InChI=1S/C28H27F2N5O/c1-18-14-26(35(33-18)25-17-20-9-5-4-8-19(20)15-23(25)30)28(36)32-24-11-10-21(16-22(24)29)27(31)34-12-6-2-3-7-13-34/h4-5,8-11,14-17,31H,2-3,6-7,12-13H2,1H3,(H,32,36)/b31-27- |
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| InChIKey | PTKUTLFSSIFBAW-QVTSOHHYSA-N |
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| XLogP | 6.07 |
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| TPSA | 74.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.55 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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 N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide (CID 20595308) is N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCCCC1.
What is the InChIKey of N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is PTKUTLFSSIFBAW-QVTSOHHYSA-N. The full InChI is InChI=1S/C28H27F2N5O/c1-18-14-26(35(33-18)25-17-20-9-5-4-8-19(20)15-23(25)30)28(36)32-24-11-10-21(16-22(24)29)27(31)34-12-6-2-3-7-13-34/h4-5,8-11,14-17,31H,2-3,6-7,12-13H2,1H3,(H,32,36)/b31-27-.
What are the key properties of N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carboximidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 20595308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).