About 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one
6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 164883965) has the molecular formula C31H24FN5O3
and a molecular weight of 533.56 g/mol. Its IUPAC name is 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one |
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| PubChem CID | 164883965 |
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| Molecular Formula | C31H24FN5O3 |
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| Molecular Weight | 533.56 g/mol |
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| Exact Mass | 533.19 |
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| IUPAC Name | 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one |
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| SMILES | COCOc1ccc(F)cc1C(c1nc2ccccc2[nH]1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O |
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| InChI | InChI=1S/C31H24FN5O3/c1-39-18-40-27-12-11-22(32)15-24(27)29(30-35-25-4-2-3-5-26(25)36-30)37-17-21-10-8-19(14-23(21)31(37)38)6-7-20-9-13-28(33)34-16-20/h2-5,8-16,29H,17-18H2,1H3,(H2,33,34)(H,35,36) |
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| InChIKey | AGTXJQGQMSZZPT-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 106.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.56 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 164883965) is 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one is COCOc1ccc(F)cc1C(c1nc2ccccc2[nH]1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O.
What is the InChIKey of 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is AGTXJQGQMSZZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O3/c1-39-18-40-27-12-11-22(32)15-24(27)29(30-35-25-4-2-3-5-26(25)36-30)37-17-21-10-8-19(14-23(21)31(37)38)6-7-20-9-13-28(33)34-16-20/h2-5,8-16,29H,17-18H2,1H3,(H2,33,34)(H,35,36).
What are the key properties of 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one?
6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 533.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 164883965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).