About N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168889286) has the molecular formula C22H25F3N6O2S2
and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine |
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| PubChem CID | 168889286 |
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| Molecular Formula | C22H25F3N6O2S2 |
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| Molecular Weight | 526.61 g/mol |
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| Exact Mass | 526.14 |
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| IUPAC Name | N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine |
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| SMILES | CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(C3CC3)n2)CC1 |
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| InChI | InChI=1S/C22H25F3N6O2S2/c1-30-7-5-14(6-8-30)31-11-17(19(29-31)13-3-4-13)27-21-26-10-16(22(23,24)25)20(28-21)18-9-15(12-34-18)35(2,32)33/h9-14H,3-8H2,1-2H3,(H,26,27,28) |
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| InChIKey | AKAAZXLLSFGFKP-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 93.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 526.61 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168889286) is N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(C3CC3)n2)CC1.
What is the InChIKey of N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is AKAAZXLLSFGFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2S2/c1-30-7-5-14(6-8-30)31-11-17(19(29-31)13-3-4-13)27-21-26-10-16(22(23,24)25)20(28-21)18-9-15(12-34-18)35(2,32)33/h9-14H,3-8H2,1-2H3,(H,26,27,28).
What are the key properties of N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 526.61 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168889286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).