About N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide
N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide (PubChem CID 154608975) has the molecular formula C26H19ClFN7O
and a molecular weight of 499.94 g/mol. Its IUPAC name is N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide |
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| PubChem CID | 154608975 |
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| Molecular Formula | C26H19ClFN7O |
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| Molecular Weight | 499.94 g/mol |
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| Exact Mass | 499.13 |
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| IUPAC Name | N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide |
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| SMILES | [C-]#[N+]c1ncc(-n2nc(C)c(-c3ccc(CNC(=O)c4ccc5[nH]ncc5c4)c(F)c3)c2C)cc1Cl |
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| InChI | InChI=1S/C26H19ClFN7O/c1-14-24(15(2)35(34-14)20-10-21(27)25(29-3)30-13-20)16-4-5-18(22(28)9-16)11-31-26(36)17-6-7-23-19(8-17)12-32-33-23/h4-10,12-13H,11H2,1-2H3,(H,31,36)(H,32,33) |
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| InChIKey | FOSUHAUSPULADW-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 92.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 499.94 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide?
The IUPAC name of N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide (CID 154608975) is N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide?
The canonical SMILES for N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide is [C-]#[N+]c1ncc(-n2nc(C)c(-c3ccc(CNC(=O)c4ccc5[nH]ncc5c4)c(F)c3)c2C)cc1Cl.
What is the InChIKey of N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide?
The InChIKey is FOSUHAUSPULADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN7O/c1-14-24(15(2)35(34-14)20-10-21(27)25(29-3)30-13-20)16-4-5-18(22(28)9-16)11-31-26(36)17-6-7-23-19(8-17)12-32-33-23/h4-10,12-13H,11H2,1-2H3,(H,31,36)(H,32,33).
What are the key properties of N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide?
N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide has a molecular weight of 499.94 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(5-chloro-6-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 154608975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).