About 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide
4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide (PubChem CID 121249947) has the molecular formula C31H31FN6O
and a molecular weight of 522.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide |
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| PubChem CID | 121249947 |
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| Molecular Formula | C31H31FN6O |
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| Molecular Weight | 522.63 g/mol |
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| Exact Mass | 522.25 |
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| IUPAC Name | 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide |
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| SMILES | CN(C)c1ccc(-c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)nc1 |
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| InChI | InChI=1S/C31H31FN6O/c1-31(2,3)22-10-8-19(9-11-22)30(39)35-17-21-7-6-20(16-25(21)32)24-14-15-33-29-27(24)36-28(37-29)26-13-12-23(18-34-26)38(4)5/h6-16,18H,17H2,1-5H3,(H,35,39)(H,33,36,37) |
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| InChIKey | OSPDBUSOKXUGDW-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 86.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.63 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide (CID 121249947) is 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide is CN(C)c1ccc(-c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3[nH]2)nc1.
What is the InChIKey of 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide?
The InChIKey is OSPDBUSOKXUGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O/c1-31(2,3)22-10-8-19(9-11-22)30(39)35-17-21-7-6-20(16-25(21)32)24-14-15-33-29-27(24)36-28(37-29)26-13-12-23(18-34-26)38(4)5/h6-16,18H,17H2,1-5H3,(H,35,39)(H,33,36,37).
What are the key properties of 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide?
4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide is sourced from PubChem (CID 121249947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).