N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
C31H36FN5O4SSi — CID 170550742
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(C3(O[Si](C)(C)C(C)(C)C)CC3)cn2)s1
InChIInChI=1S/C31H36FN5O4SSi/c1-19-15-22(26-24(32)9-8-10-25(26)39-5)23(17-33-19)27(38)35-28-36-37-29(42-28)40-18-21-12-11-20(16-34-21)31(13-14-31)41-43(6,7)30(2,3)4/h8-12,15-17H,13-14,18H2,1-7H3,(H,35,36,38)
InChIKeyDSSHSKXPLCIJBS-UHFFFAOYSA-N
MW621.81 g/mol
LogP7.29
Rot. Bonds10
About N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide (PubChem CID 170550742) has the molecular formula C31H36FN5O4SSi and a molecular weight of 621.81 g/mol. Its IUPAC name is N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide |
|---|---|
| PubChem CID | 170550742 |
| Molecular Formula | C31H36FN5O4SSi |
| Molecular Weight | 621.81 g/mol |
| Exact Mass | 621.22 |
| IUPAC Name | N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide |
| SMILES | COc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(C3(O[Si](C)(C)C(C)(C)C)CC3)cn2)s1 |
| InChI | InChI=1S/C31H36FN5O4SSi/c1-19-15-22(26-24(32)9-8-10-25(26)39-5)23(17-33-19)27(38)35-28-36-37-29(42-28)40-18-21-12-11-20(16-34-21)31(13-14-31)41-43(6,7)30(2,3)4/h8-12,15-17H,13-14,18H2,1-7H3,(H,35,36,38) |
| InChIKey | DSSHSKXPLCIJBS-UHFFFAOYSA-N |
| XLogP | 7.29 |
| TPSA | 108.35 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 621.81 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide (CID 170550742) is N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide is COc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(C3(O[Si](C)(C)C(C)(C)C)CC3)cn2)s1.
What is the InChIKey of N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide?
The InChIKey is DSSHSKXPLCIJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O4SSi/c1-19-15-22(26-24(32)9-8-10-25(26)39-5)23(17-33-19)27(38)35-28-36-37-29(42-28)40-18-21-12-11-20(16-34-21)31(13-14-31)41-43(6,7)30(2,3)4/h8-12,15-17H,13-14,18H2,1-7H3,(H,35,36,38).
What are the key properties of N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide?
N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide has a molecular weight of 621.81 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 170550742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170550742 — identifiers, structure, computed properties (public domain)
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