About 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 154698232) has the molecular formula C18H27ClF3N3O2Si
and a molecular weight of 437.97 g/mol. Its IUPAC name is 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.
Molecular Properties
| Compound Name | 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine |
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| PubChem CID | 154698232 |
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| Molecular Formula | C18H27ClF3N3O2Si |
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| Molecular Weight | 437.97 g/mol |
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| Exact Mass | 437.15 |
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| IUPAC Name | 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine |
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| SMILES | COC[C@@H](C)Nc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C |
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| InChI | InChI=1S/C18H27ClF3N3O2Si/c1-12(10-26-2)23-14-8-15(19)24-17-16(14)13(18(20,21)22)9-25(17)11-27-6-7-28(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H,23,24)/t12-/m1/s1 |
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| InChIKey | VZTYZGJHFWTMNO-GFCCVEGCSA-N |
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| XLogP | 5.47 |
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| TPSA | 48.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 437.97 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 154698232) is 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is COC[C@@H](C)Nc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C.
What is the InChIKey of 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is VZTYZGJHFWTMNO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H27ClF3N3O2Si/c1-12(10-26-2)23-14-8-15(19)24-17-16(14)13(18(20,21)22)9-25(17)11-27-6-7-28(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H,23,24)/t12-/m1/s1.
What are the key properties of 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 437.97 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 154698232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).