About [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol
[[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol (PubChem CID 174021809) has the molecular formula C21H26BrF3N4OSi
and a molecular weight of 515.45 g/mol. Its IUPAC name is [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol.
Molecular Properties
| Compound Name | [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol |
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| PubChem CID | 174021809 |
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| Molecular Formula | C21H26BrF3N4OSi |
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| Molecular Weight | 515.45 g/mol |
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| Exact Mass | 514.10 |
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| IUPAC Name | [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol |
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| SMILES | CC(C)(C)[Si](C)(C)n1cc(NC(O)Nc2ccc(C(F)(F)F)cc2)c2nc(Br)ccc21 |
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| InChI | InChI=1S/C21H26BrF3N4OSi/c1-20(2,3)31(4,5)29-12-15(18-16(29)10-11-17(22)28-18)27-19(30)26-14-8-6-13(7-9-14)21(23,24)25/h6-12,19,26-27,30H,1-5H3 |
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| InChIKey | PJPVULSPBUXLBF-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 62.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.45 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol?
The IUPAC name of [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol (CID 174021809) is [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol.
What is the SMILES notation for [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol?
The canonical SMILES for [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol is CC(C)(C)[Si](C)(C)n1cc(NC(O)Nc2ccc(C(F)(F)F)cc2)c2nc(Br)ccc21.
What is the InChIKey of [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol?
The InChIKey is PJPVULSPBUXLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrF3N4OSi/c1-20(2,3)31(4,5)29-12-15(18-16(29)10-11-17(22)28-18)27-19(30)26-14-8-6-13(7-9-14)21(23,24)25/h6-12,19,26-27,30H,1-5H3.
What are the key properties of [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol?
[[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol has a molecular weight of 515.45 g/mol, XLogP of 6.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol is sourced from PubChem (CID 174021809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).