About 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 174155431) has the molecular formula C41H28N8O2
and a molecular weight of 664.73 g/mol. Its IUPAC name is 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid |
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| PubChem CID | 174155431 |
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| Molecular Formula | C41H28N8O2 |
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| Molecular Weight | 664.73 g/mol |
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| Exact Mass | 664.23 |
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| IUPAC Name | 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid |
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| SMILES | N#Cc1ccc(-c2ccc(Cn3cc(-c4ccc(-c5nc6cc(-c7ccccc7)ccn6c5Nc5ccc(C(=O)O)cc5)cc4)nn3)cc2)nc1 |
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| InChI | InChI=1S/C41H28N8O2/c42-23-28-8-19-36(43-24-28)30-9-6-27(7-10-30)25-48-26-37(46-47-48)31-11-13-32(14-12-31)39-40(44-35-17-15-33(16-18-35)41(50)51)49-21-20-34(22-38(49)45-39)29-4-2-1-3-5-29/h1-22,24,26,44H,25H2,(H,50,51) |
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| InChIKey | PZDZFIBYWPQJNI-UHFFFAOYSA-N |
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| XLogP | 8.35 |
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| TPSA | 134.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.73 |
| LogP ≤ 5 | 8.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 174155431) is 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is N#Cc1ccc(-c2ccc(Cn3cc(-c4ccc(-c5nc6cc(-c7ccccc7)ccn6c5Nc5ccc(C(=O)O)cc5)cc4)nn3)cc2)nc1.
What is the InChIKey of 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The InChIKey is PZDZFIBYWPQJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N8O2/c42-23-28-8-19-36(43-24-28)30-9-6-27(7-10-30)25-48-26-37(46-47-48)31-11-13-32(14-12-31)39-40(44-35-17-15-33(16-18-35)41(50)51)49-21-20-34(22-38(49)45-39)29-4-2-1-3-5-29/h1-22,24,26,44H,25H2,(H,50,51).
What are the key properties of 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 664.73 g/mol, XLogP of 8.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[1-[[4-(5-cyano-2-pyridinyl)phenyl]methyl]triazol-4-yl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 174155431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).