Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
C25H32F2N4O4Si — CID 163251006
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1c(F)cnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C25H32F2N4O4Si/c1-6-35-22-19(27)12-28-25(33-2)21(22)17-13-31(14-34-9-10-36(3,4)5)23-15(17)7-8-20(29-23)30-24(32)16-11-18(16)26/h7-8,12-13,16,18H,6,9-11,14H2,1-5H3,(H,29,30,32)/t16-,18+/m1/s1
InChIKeyXCTZQSKPINTDOM-AEFFLSMTSA-N
MW518.64 g/mol
LogP5.25
Rot. Bonds11
About Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163251006) has the molecular formula C25H32F2N4O4Si and a molecular weight of 518.64 g/mol. Its IUPAC name is cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 163251006 |
| Molecular Formula | C25H32F2N4O4Si |
| Molecular Weight | 518.64 g/mol |
| Exact Mass | 518.22 |
| IUPAC Name | cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide |
| SMILES | CCOc1c(F)cnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12 |
| InChI | InChI=1S/C25H32F2N4O4Si/c1-6-35-22-19(27)12-28-25(33-2)21(22)17-13-31(14-34-9-10-36(3,4)5)23-15(17)7-8-20(29-23)30-24(32)16-11-18(16)26/h7-8,12-13,16,18H,6,9-11,14H2,1-5H3,(H,29,30,32)/t16-,18+/m1/s1 |
| InChIKey | XCTZQSKPINTDOM-AEFFLSMTSA-N |
| XLogP | 5.25 |
| TPSA | 87.50 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 36 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 518.64 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 163251006) is cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is CCOc1c(F)cnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12.
What is the InChIKey of Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is XCTZQSKPINTDOM-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H32F2N4O4Si/c1-6-35-22-19(27)12-28-25(33-2)21(22)17-13-31(14-34-9-10-36(3,4)5)23-15(17)7-8-20(29-23)30-24(32)16-11-18(16)26/h7-8,12-13,16,18H,6,9-11,14H2,1-5H3,(H,29,30,32)/t16-,18+/m1/s1.
What are the key properties of Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163251006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163251006 — identifiers, structure, computed properties (public domain)
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