6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
C38H37F5N8O6 — CID 154655617
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
SMILESCCOc1cc2nc(C(C)(C)O)cn2cc1NC(=O)c1nc(C(F)F)ccc1CCOc1cc2nc(CC(F)CO)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIInChI=1S/C38H37F5N8O6/c1-4-56-28-13-32-49-30(38(2,3)55)18-51(32)17-26(28)48-37(54)33-20(8-9-24(46-33)35(42)43)10-11-57-29-14-31-44-22(12-21(39)19-52)15-50(31)16-27(29)47-36(53)25-7-5-6-23(45-25)34(40)41/h5-9,13-18,21,34-35,52,55H,4,10-12,19H2,1-3H3,(H,47,53)(H,48,54)
InChIKeyPSLHASSFNZOYER-UHFFFAOYSA-N
MW796.75 g/mol
LogP6.27
Rot. Bonds16
About 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide (PubChem CID 154655617) has the molecular formula C38H37F5N8O6 and a molecular weight of 796.75 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide |
|---|---|
| PubChem CID | 154655617 |
| Molecular Formula | C38H37F5N8O6 |
| Molecular Weight | 796.75 g/mol |
| Exact Mass | 796.28 |
| IUPAC Name | 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide |
| SMILES | CCOc1cc2nc(C(C)(C)O)cn2cc1NC(=O)c1nc(C(F)F)ccc1CCOc1cc2nc(CC(F)CO)cn2cc1NC(=O)c1cccc(C(F)F)n1 |
| InChI | InChI=1S/C38H37F5N8O6/c1-4-56-28-13-32-49-30(38(2,3)55)18-51(32)17-26(28)48-37(54)33-20(8-9-24(46-33)35(42)43)10-11-57-29-14-31-44-22(12-21(39)19-52)15-50(31)16-27(29)47-36(53)25-7-5-6-23(45-25)34(40)41/h5-9,13-18,21,34-35,52,55H,4,10-12,19H2,1-3H3,(H,47,53)(H,48,54) |
| InChIKey | PSLHASSFNZOYER-UHFFFAOYSA-N |
| XLogP | 6.27 |
| TPSA | 177.50 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 796.75 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide (CID 154655617) is 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide is CCOc1cc2nc(C(C)(C)O)cn2cc1NC(=O)c1nc(C(F)F)ccc1CCOc1cc2nc(CC(F)CO)cn2cc1NC(=O)c1cccc(C(F)F)n1.
What is the InChIKey of 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide?
The InChIKey is PSLHASSFNZOYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F5N8O6/c1-4-56-28-13-32-49-30(38(2,3)55)18-51(32)17-26(28)48-37(54)33-20(8-9-24(46-33)35(42)43)10-11-57-29-14-31-44-22(12-21(39)19-52)15-50(31)16-27(29)47-36(53)25-7-5-6-23(45-25)34(40)41/h5-9,13-18,21,34-35,52,55H,4,10-12,19H2,1-3H3,(H,47,53)(H,48,54).
What are the key properties of 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide?
6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide has a molecular weight of 796.75 g/mol, XLogP of 6.27, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[2-[6-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-2-(2-fluoro-3-hydroxypropyl)imidazo[1,2-a]pyridin-7-yl]oxyethyl]-N-[7-ethoxy-2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 154655617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154655617 — identifiers, structure, computed properties (public domain)
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