About N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 136942719) has the molecular formula C25H20FN7S
and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.
Molecular Properties
| Compound Name | N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine |
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| PubChem CID | 136942719 |
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| Molecular Formula | C25H20FN7S |
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| Molecular Weight | 469.55 g/mol |
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| Exact Mass | 469.15 |
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| IUPAC Name | N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine |
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| SMILES | CCNCc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2F)c1 |
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| InChI | InChI=1S/C25H20FN7S/c1-2-27-9-14-8-16(11-28-10-14)22-21(26)20-19(12-29-22)32-33-24(20)25-30-18-5-3-4-17(23(18)31-25)15-6-7-34-13-15/h3-8,10-13,27H,2,9H2,1H3,(H,30,31)(H,32,33) |
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| InChIKey | UWRZWLXZZXCQGM-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 95.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 469.55 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 136942719) is N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2F)c1.
What is the InChIKey of N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is UWRZWLXZZXCQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7S/c1-2-27-9-14-8-16(11-28-10-14)22-21(26)20-19(12-29-22)32-33-24(20)25-30-18-5-3-4-17(23(18)31-25)15-6-7-34-13-15/h3-8,10-13,27H,2,9H2,1H3,(H,30,31)(H,32,33).
What are the key properties of N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 469.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 136942719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).