About tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 71096358) has the molecular formula C27H27F3N4O3
and a molecular weight of 512.53 g/mol. Its IUPAC name is tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate |
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| PubChem CID | 71096358 |
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| Molecular Formula | C27H27F3N4O3 |
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| Molecular Weight | 512.53 g/mol |
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| Exact Mass | 512.20 |
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| IUPAC Name | tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(C)(O)c2c[nH]c3ncccc23)cn1 |
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| InChI | InChI=1S/C27H27F3N4O3/c1-25(2,3)37-24(35)34(16-17-7-9-18(10-8-17)27(28,29)30)22-12-11-19(14-32-22)26(4,36)21-15-33-23-20(21)6-5-13-31-23/h5-15,36H,16H2,1-4H3,(H,31,33) |
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| InChIKey | TWXACGULBKHFNN-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 91.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 512.53 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 71096358) is tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C(C)(O)c2c[nH]c3ncccc23)cn1.
What is the InChIKey of tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is TWXACGULBKHFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-25(2,3)37-24(35)34(16-17-7-9-18(10-8-17)27(28,29)30)22-12-11-19(14-32-22)26(4,36)21-15-33-23-20(21)6-5-13-31-23/h5-15,36H,16H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 512.53 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 71096358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).