About N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (PubChem CID 56965952) has the molecular formula C33H26FN7O2
and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.
Molecular Properties
| Compound Name | N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide |
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| PubChem CID | 56965952 |
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| Molecular Formula | C33H26FN7O2 |
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| Molecular Weight | 571.62 g/mol |
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| Exact Mass | 571.21 |
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| IUPAC Name | N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide |
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| SMILES | CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1 |
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| InChI | InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42) |
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| InChIKey | WFDHLKUQFQCHKF-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 127.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.62 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (CID 56965952) is N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1.
What is the InChIKey of N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The InChIKey is WFDHLKUQFQCHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42).
What are the key properties of N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide has a molecular weight of 571.62 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 56965952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).