About [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol
[5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol (PubChem CID 67280262) has the molecular formula C30H29ClF2N4O2Si
and a molecular weight of 579.12 g/mol. Its IUPAC name is [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol.
Molecular Properties
| Compound Name | [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol |
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| PubChem CID | 67280262 |
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| Molecular Formula | C30H29ClF2N4O2Si |
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| Molecular Weight | 579.12 g/mol |
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| Exact Mass | 578.17 |
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| IUPAC Name | [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol |
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| SMILES | C[Si](C)(C)CCOCn1cc(-c2ccc(F)cc2)c2c(Cl)c(-c3cncc(C(O)c4ncccc4F)c3)cnc21 |
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| InChI | InChI=1S/C30H29ClF2N4O2Si/c1-40(2,3)12-11-39-18-37-17-24(19-6-8-22(32)9-7-19)26-27(31)23(16-36-30(26)37)20-13-21(15-34-14-20)29(38)28-25(33)5-4-10-35-28/h4-10,13-17,29,38H,11-12,18H2,1-3H3 |
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| InChIKey | ADORYBUUTYTRBV-UHFFFAOYSA-N |
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| XLogP | 7.49 |
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| TPSA | 73.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.12 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol?
The IUPAC name of [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol (CID 67280262) is [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol.
What is the SMILES notation for [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol?
The canonical SMILES for [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol is C[Si](C)(C)CCOCn1cc(-c2ccc(F)cc2)c2c(Cl)c(-c3cncc(C(O)c4ncccc4F)c3)cnc21.
What is the InChIKey of [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol?
The InChIKey is ADORYBUUTYTRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O2Si/c1-40(2,3)12-11-39-18-37-17-24(19-6-8-22(32)9-7-19)26-27(31)23(16-36-30(26)37)20-13-21(15-34-14-20)29(38)28-25(33)5-4-10-35-28/h4-10,13-17,29,38H,11-12,18H2,1-3H3.
What are the key properties of [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol?
[5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol has a molecular weight of 579.12 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-chloro-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol is sourced from PubChem (CID 67280262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).