About [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445442) has the molecular formula C22H19F4N5OS
and a molecular weight of 477.49 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| PubChem CID | 90445442 |
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| Molecular Formula | C22H19F4N5OS |
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| Molecular Weight | 477.49 g/mol |
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| Exact Mass | 477.12 |
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| IUPAC Name | [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| SMILES | Cc1nc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-c2ccc(F)cc2)s1 |
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| InChI | InChI=1S/C22H19F4N5OS/c1-11-29-19(20(33-11)12-2-4-13(23)5-3-12)21(32)31-14-6-7-16(31)15(8-14)30-18-10-27-17(9-28-18)22(24,25)26/h2-5,9-10,14-16H,6-8H2,1H3,(H,28,30) |
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| InChIKey | GPJHGBJQHXURCU-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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| TPSA | 71.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 477.49 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445442) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1nc(C(=O)N2C3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is GPJHGBJQHXURCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5OS/c1-11-29-19(20(33-11)12-2-4-13(23)5-3-12)21(32)31-14-6-7-16(31)15(8-14)30-18-10-27-17(9-28-18)22(24,25)26/h2-5,9-10,14-16H,6-8H2,1H3,(H,28,30).
What are the key properties of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 477.49 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).