About N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (PubChem CID 58344965) has the molecular formula C31H24FN7O
and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.
Molecular Properties
| Compound Name | N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide |
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| PubChem CID | 58344965 |
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| Molecular Formula | C31H24FN7O |
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| Molecular Weight | 529.58 g/mol |
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| Exact Mass | 529.20 |
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| IUPAC Name | N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide |
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| SMILES | Nc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1 |
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| InChI | InChI=1S/C31H24FN7O/c32-21-6-3-5-20(17-21)31(40)36-18-19-10-12-22(13-11-19)39-29(24-8-4-16-35-28(24)34)38-27-15-14-26(37-30(27)39)23-7-1-2-9-25(23)33/h1-17H,18,33H2,(H2,34,35)(H,36,40) |
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| InChIKey | SMQWHIUANKFIKD-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 124.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.58 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (CID 58344965) is N-[[4-[5-(2-aminophenyl)-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-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is Nc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1.
What is the InChIKey of N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The InChIKey is SMQWHIUANKFIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN7O/c32-21-6-3-5-20(17-21)31(40)36-18-19-10-12-22(13-11-19)39-29(24-8-4-16-35-28(24)34)38-27-15-14-26(37-30(27)39)23-7-1-2-9-25(23)33/h1-17H,18,33H2,(H2,34,35)(H,36,40).
What are the key properties of N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide has a molecular weight of 529.58 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 58344965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).