5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
C28H27F3N8O3 — CID 121456389
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ncc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C28H27F3N8O3/c1-2-42-20-12-19(27(41)36-21-11-16(7-8-33-21)28(29,30)31)35-13-18(20)23-24-25(32)34-9-10-38(24)26(37-23)15-3-4-17-5-6-22(40)39(17)14-15/h7-13,15,17H,2-6,14H2,1H3,(H2,32,34)(H,33,36,41)/t15-,17+/m1/s1
InChIKeyRMBJBIXROADIGU-WBVHZDCISA-N
MW580.57 g/mol
LogP4.31
Rot. Bonds6
About 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide (PubChem CID 121456389) has the molecular formula C28H27F3N8O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide |
|---|---|
| PubChem CID | 121456389 |
| Molecular Formula | C28H27F3N8O3 |
| Molecular Weight | 580.57 g/mol |
| Exact Mass | 580.22 |
| IUPAC Name | 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide |
| SMILES | CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ncc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12 |
| InChI | InChI=1S/C28H27F3N8O3/c1-2-42-20-12-19(27(41)36-21-11-16(7-8-33-21)28(29,30)31)35-13-18(20)23-24-25(32)34-9-10-38(24)26(37-23)15-3-4-17-5-6-22(40)39(17)14-15/h7-13,15,17H,2-6,14H2,1H3,(H2,32,34)(H,33,36,41)/t15-,17+/m1/s1 |
| InChIKey | RMBJBIXROADIGU-WBVHZDCISA-N |
| XLogP | 4.31 |
| TPSA | 140.63 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 580.57 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide (CID 121456389) is 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ncc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
The InChIKey is RMBJBIXROADIGU-WBVHZDCISA-N. The full InChI is InChI=1S/C28H27F3N8O3/c1-2-42-20-12-19(27(41)36-21-11-16(7-8-33-21)28(29,30)31)35-13-18(20)23-24-25(32)34-9-10-38(24)26(37-23)15-3-4-17-5-6-22(40)39(17)14-15/h7-13,15,17H,2-6,14H2,1H3,(H2,32,34)(H,33,36,41)/t15-,17+/m1/s1.
What are the key properties of 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 121456389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 121456389 — identifiers, structure, computed properties (public domain)
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