About 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile (PubChem CID 155765523) has the molecular formula C21H19ClF3N7O2S
and a molecular weight of 525.94 g/mol. Its IUPAC name is 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile |
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| PubChem CID | 155765523 |
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| Molecular Formula | C21H19ClF3N7O2S |
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| Molecular Weight | 525.94 g/mol |
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| Exact Mass | 525.10 |
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| IUPAC Name | 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile |
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| SMILES | CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1 |
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| InChI | InChI=1S/C21H19ClF3N7O2S/c1-35(33,34)31-6-4-15(5-7-31)29-20-27-11-16(21(23,24)25)19(30-20)14-10-28-32(12-14)18-3-2-13(9-26)8-17(18)22/h2-3,8,10-12,15H,4-7H2,1H3,(H,27,29,30) |
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| InChIKey | AILLCBRMQPBNQN-UHFFFAOYSA-N |
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| XLogP | 3.71 |
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| TPSA | 116.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.94 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile (CID 155765523) is 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile is CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1.
What is the InChIKey of 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is AILLCBRMQPBNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N7O2S/c1-35(33,34)31-6-4-15(5-7-31)29-20-27-11-16(21(23,24)25)19(30-20)14-10-28-32(12-14)18-3-2-13(9-26)8-17(18)22/h2-3,8,10-12,15H,4-7H2,1H3,(H,27,29,30).
What are the key properties of 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 525.94 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 155765523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).