About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118882359) has the molecular formula C23H19ClF3N5O
and a molecular weight of 473.89 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone.
Molecular Properties
| Compound Name | [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone |
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| PubChem CID | 118882359 |
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| Molecular Formula | C23H19ClF3N5O |
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| Molecular Weight | 473.89 g/mol |
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| Exact Mass | 473.12 |
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| IUPAC Name | [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone |
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| SMILES | O=C(c1ccccc1-c1ncccn1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cc1Cl)C2 |
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| InChI | InChI=1S/C23H19ClF3N5O/c24-17-10-13(23(25,26)27)12-30-21(17)31-18-11-14-6-7-19(18)32(14)22(33)16-5-2-1-4-15(16)20-28-8-3-9-29-20/h1-5,8-10,12,14,18-19H,6-7,11H2,(H,30,31) |
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| InChIKey | AOEHYNZMCRERTE-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 71.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.89 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone (CID 118882359) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone is O=C(c1ccccc1-c1ncccn1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is AOEHYNZMCRERTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O/c24-17-10-13(23(25,26)27)12-30-21(17)31-18-11-14-6-7-19(18)32(14)22(33)16-5-2-1-4-15(16)20-28-8-3-9-29-20/h1-5,8-10,12,14,18-19H,6-7,11H2,(H,30,31).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 473.89 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118882359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).