About tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 154930935) has the molecular formula C26H29F3N6O4
and a molecular weight of 546.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 154930935 |
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| Molecular Formula | C26H29F3N6O4 |
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| Molecular Weight | 546.55 g/mol |
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| Exact Mass | 546.22 |
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| IUPAC Name | tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| SMILES | COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2C(F)(F)F)cc1 |
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| InChI | InChI=1S/C26H29F3N6O4/c1-25(2,3)39-24(37)34-11-9-19(10-12-34)35-15-18(13-31-35)32-23-30-14-20(26(27,28)29)21(33-23)16-5-7-17(8-6-16)22(36)38-4/h5-8,13-15,19H,9-12H2,1-4H3,(H,30,32,33) |
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| InChIKey | NYYCRQZRTSDGRU-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 111.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.55 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 154930935) is tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NYYCRQZRTSDGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-25(2,3)39-24(37)34-11-9-19(10-12-34)35-15-18(13-31-35)32-23-30-14-20(26(27,28)29)21(33-23)16-5-7-17(8-6-16)22(36)38-4/h5-8,13-15,19H,9-12H2,1-4H3,(H,30,32,33).
What are the key properties of tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 546.55 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154930935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).