About tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate
tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 122458568) has the molecular formula C25H27ClF3N5O3
and a molecular weight of 537.97 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 122458568 |
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| Molecular Formula | C25H27ClF3N5O3 |
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| Molecular Weight | 537.97 g/mol |
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| Exact Mass | 537.18 |
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| IUPAC Name | tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate |
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| SMILES | Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12 |
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| InChI | InChI=1S/C25H27ClF3N5O3/c1-14-19-20(26)18(22(35)31-16-7-5-15(6-8-16)25(27,28)29)13-30-21(19)34(32-14)17-9-11-33(12-10-17)23(36)37-24(2,3)4/h5-8,13,17H,9-12H2,1-4H3,(H,31,35) |
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| InChIKey | ASCKAUIDKIGOPC-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 89.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.97 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate (CID 122458568) is tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is ASCKAUIDKIGOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3/c1-14-19-20(26)18(22(35)31-16-7-5-15(6-8-16)25(27,28)29)13-30-21(19)34(32-14)17-9-11-33(12-10-17)23(36)37-24(2,3)4/h5-8,13,17H,9-12H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 537.97 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-3-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122458568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).