About 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688495) has the molecular formula C21H25F3N8O2S
and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine |
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| PubChem CID | 155688495 |
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| Molecular Formula | C21H25F3N8O2S |
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| Molecular Weight | 510.55 g/mol |
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| Exact Mass | 510.18 |
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| IUPAC Name | 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine |
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| SMILES | Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC5CC5)c4)n3)CC2)c1 |
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| InChI | InChI=1S/C21H25F3N8O2S/c1-30-12-18(26-13-30)35(33,34)32-6-4-16(5-7-32)28-20-25-9-17(21(22,23)24)19(29-20)15-8-27-31(11-15)10-14-2-3-14/h8-9,11-14,16H,2-7,10H2,1H3,(H,25,28,29) |
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| InChIKey | BMXINGRMNUTQJS-UHFFFAOYSA-N |
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| XLogP | 2.77 |
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| TPSA | 110.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 510.55 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688495) is 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC5CC5)c4)n3)CC2)c1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BMXINGRMNUTQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O2S/c1-30-12-18(26-13-30)35(33,34)32-6-4-16(5-7-32)28-20-25-9-17(21(22,23)24)19(29-20)15-8-27-31(11-15)10-14-2-3-14/h8-9,11-14,16H,2-7,10H2,1H3,(H,25,28,29).
What are the key properties of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 510.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).