About N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (PubChem CID 58344946) has the molecular formula C32H25FN6O2S
and a molecular weight of 576.66 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.
Molecular Properties
| Compound Name | N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide |
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| PubChem CID | 58344946 |
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| Molecular Formula | C32H25FN6O2S |
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| Molecular Weight | 576.66 g/mol |
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| Exact Mass | 576.17 |
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| IUPAC Name | N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide |
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| SMILES | CS(=O)c1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)cc1 |
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| InChI | InChI=1S/C32H25FN6O2S/c1-42(41)25-13-9-21(10-14-25)27-15-16-28-31(37-27)39(30(38-28)26-6-3-17-35-29(26)34)24-11-7-20(8-12-24)19-36-32(40)22-4-2-5-23(33)18-22/h2-18H,19H2,1H3,(H2,34,35)(H,36,40) |
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| InChIKey | OEWQPHGFYMNNTN-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 115.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.66 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (CID 58344946) is N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is CS(=O)c1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)cc1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The InChIKey is OEWQPHGFYMNNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6O2S/c1-42(41)25-13-9-21(10-14-25)27-15-16-28-31(37-27)39(30(38-28)26-6-3-17-35-29(26)34)24-11-7-20(8-12-24)19-36-32(40)22-4-2-5-23(33)18-22/h2-18H,19H2,1H3,(H2,34,35)(H,36,40).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide has a molecular weight of 576.66 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-(4-methylsulfinylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 58344946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).