About 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile
4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile (PubChem CID 22031407) has the molecular formula C24H18FN5O2S2
and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile.
Molecular Properties
| Compound Name | 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile |
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| PubChem CID | 22031407 |
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| Molecular Formula | C24H18FN5O2S2 |
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| Molecular Weight | 491.57 g/mol |
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| Exact Mass | 491.09 |
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| IUPAC Name | 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile |
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| SMILES | N#CCCCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)s1 |
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| InChI | InChI=1S/C24H18FN5O2S2/c25-18-6-3-16(4-7-18)24-19(13-28-29-24)17-5-9-22-27-14-20(30(22)15-17)21-8-10-23(33-21)34(31,32)12-2-1-11-26/h3-10,13-15H,1-2,12H2,(H,28,29) |
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| InChIKey | HOPVFFQVDTVCKW-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 103.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.57 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile?
The IUPAC name of 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile (CID 22031407) is 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile?
The canonical SMILES for 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile is N#CCCCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)s1.
What is the InChIKey of 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile?
The InChIKey is HOPVFFQVDTVCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2S2/c25-18-6-3-16(4-7-18)24-19(13-28-29-24)17-5-9-22-27-14-20(30(22)15-17)21-8-10-23(33-21)34(31,32)12-2-1-11-26/h3-10,13-15H,1-2,12H2,(H,28,29).
What are the key properties of 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile?
4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile has a molecular weight of 491.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]sulfonylbutanenitrile is sourced from PubChem (CID 22031407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).