About 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118640618) has the molecular formula C23H25FN10O2
and a molecular weight of 492.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide |
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| PubChem CID | 118640618 |
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| Molecular Formula | C23H25FN10O2 |
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| Molecular Weight | 492.52 g/mol |
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| Exact Mass | 492.21 |
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| IUPAC Name | 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide |
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| SMILES | Cc1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4ccccn4)nn3)nn2)cn1 |
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| InChI | InChI=1S/C23H25FN10O2/c1-16-5-6-17(11-26-16)12-27-23(36)20-14-33(31-29-20)9-7-18(24)13-34-15-21(30-32-34)28-22(35)10-19-4-2-3-8-25-19/h2-6,8,11,14-15,18H,7,9-10,12-13H2,1H3,(H,27,36)(H,28,35) |
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| InChIKey | UHNCOMASRAXLIZ-UHFFFAOYSA-N |
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| XLogP | 1.51 |
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| TPSA | 145.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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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 | 492.52 |
| LogP ≤ 5 | 1.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118640618) is 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4ccccn4)nn3)nn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is UHNCOMASRAXLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN10O2/c1-16-5-6-17(11-26-16)12-27-23(36)20-14-33(31-29-20)9-7-18(24)13-34-15-21(30-32-34)28-22(35)10-19-4-2-3-8-25-19/h2-6,8,11,14-15,18H,7,9-10,12-13H2,1H3,(H,27,36)(H,28,35).
What are the key properties of 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 1.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).