About [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
[2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445371) has the molecular formula C24H25F3N6O2
and a molecular weight of 486.50 g/mol. Its IUPAC name is [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| PubChem CID | 90445371 |
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| Molecular Formula | C24H25F3N6O2 |
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| Molecular Weight | 486.50 g/mol |
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| Exact Mass | 486.20 |
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| IUPAC Name | [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| SMILES | COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2 |
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| InChI | InChI=1S/C24H25F3N6O2/c1-13-10-30-32(2)22(13)15-5-4-6-18(35-3)21(15)23(34)33-14-7-8-17(33)16(9-14)31-20-12-28-19(11-29-20)24(25,26)27/h4-6,10-12,14,16-17H,7-9H2,1-3H3,(H,29,31) |
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| InChIKey | FQGVMFCTXQTZLC-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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| TPSA | 85.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 486.50 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[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 [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445371) is [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is FQGVMFCTXQTZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-13-10-30-32(2)22(13)15-5-4-6-18(35-3)21(15)23(34)33-14-7-8-17(33)16(9-14)31-20-12-28-19(11-29-20)24(25,26)27/h4-6,10-12,14,16-17H,7-9H2,1-3H3,(H,29,31).
What are the key properties of [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 486.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).