About methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate
methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate (PubChem CID 58344940) has the molecular formula C33H25FN6O3
and a molecular weight of 572.60 g/mol. Its IUPAC name is methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate |
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| PubChem CID | 58344940 |
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| Molecular Formula | C33H25FN6O3 |
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| Molecular Weight | 572.60 g/mol |
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| Exact Mass | 572.20 |
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| IUPAC Name | methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate |
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| SMILES | COC(=O)c1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)cc1 |
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| InChI | InChI=1S/C33H25FN6O3/c1-43-33(42)22-11-9-21(10-12-22)27-15-16-28-31(38-27)40(30(39-28)26-6-3-17-36-29(26)35)25-13-7-20(8-14-25)19-37-32(41)23-4-2-5-24(34)18-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,41) |
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| InChIKey | IUWLDOHHRYBIQM-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 125.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 572.60 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate (CID 58344940) is methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate is COC(=O)c1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)cc1.
What is the InChIKey of methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate?
The InChIKey is IUWLDOHHRYBIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN6O3/c1-43-33(42)22-11-9-21(10-12-22)27-15-16-28-31(38-27)40(30(39-28)26-6-3-17-36-29(26)35)25-13-7-20(8-14-25)19-37-32(41)23-4-2-5-24(34)18-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,41).
What are the key properties of methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate?
methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate has a molecular weight of 572.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-amino-3-pyridinyl)-3-[4-[[(3-fluorobenzoyl)amino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 58344940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).