About N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide
N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide (PubChem CID 145446457) has the molecular formula C24H28ClFN6O3
and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide |
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| PubChem CID | 145446457 |
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| Molecular Formula | C24H28ClFN6O3 |
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| Molecular Weight | 502.98 g/mol |
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| Exact Mass | 502.19 |
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| IUPAC Name | N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide |
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| SMILES | CN(CC(=O)NCc1cc(CN)cc(Cl)c1F)C1CC1.NC(=O)c1nn(CC=O)c2ccccc12 |
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| InChI | InChI=1S/C14H19ClFN3O.C10H9N3O2/c1-19(11-2-3-11)8-13(20)18-7-10-4-9(6-17)5-12(15)14(10)16;11-10(15)9-7-3-1-2-4-8(7)13(12-9)5-6-14/h4-5,11H,2-3,6-8,17H2,1H3,(H,18,20);1-4,6H,5H2,(H2,11,15) |
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| InChIKey | HCTQLAQNTALECE-UHFFFAOYSA-N |
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| XLogP | 1.98 |
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| TPSA | 136.34 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.98 |
| LogP ≤ 5 | 1.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide?
The IUPAC name of N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide (CID 145446457) is N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide.
What is the SMILES notation for N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide?
The canonical SMILES for N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide is CN(CC(=O)NCc1cc(CN)cc(Cl)c1F)C1CC1.NC(=O)c1nn(CC=O)c2ccccc12.
What is the InChIKey of N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide?
The InChIKey is HCTQLAQNTALECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O.C10H9N3O2/c1-19(11-2-3-11)8-13(20)18-7-10-4-9(6-17)5-12(15)14(10)16;11-10(15)9-7-3-1-2-4-8(7)13(12-9)5-6-14/h4-5,11H,2-3,6-8,17H2,1H3,(H,18,20);1-4,6H,5H2,(H2,11,15).
What are the key properties of N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide?
N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide has a molecular weight of 502.98 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-3-chloro-2-fluorophenyl]methyl]-2-[cyclopropyl(methyl)amino]acetamide;1-(2-oxoethyl)indazole-3-carboxamide is sourced from PubChem (CID 145446457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).