(8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
C75H75F7N18O4 — CID 170111725
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCc1c([C@@H](C)Nc2nnc(CCc3cc([C@@H](C)Nc4nnc(C)c5ncc(N6CCN7C(=O)CC[C@@H]7C6)cc45)cc(C(F)(F)F)c3)c3ncc(N4CCN5C(=O)CC[C@@H]5C4)cc23)ccc(Cc2nnc(N[C@H](C)c3cccc4c(F)coc34)c3cc(N4CCN5C(=O)CC[C@@H]5C4)cnc23)c1C(F)(F)F
InChIInChI=1S/C75H75F7N18O4/c1-39-54(14-10-45(66(39)75(80,81)82)28-62-69-59(31-53(34-85-69)97-21-24-100-50(37-97)13-18-65(100)103)73(94-91-62)88-42(4)55-7-6-8-56-60(76)38-104-70(55)56)41(3)87-72-58-30-52(96-20-23-99-49(36-96)12-17-64(99)102)33-84-68(58)61(90-93-72)15-9-44-25-46(27-47(26-44)74(77,78)79)40(2)86-71-57-29-51(32-83-67(57)43(5)89-92-71)95-19-22-98-48(35-95)11-16-63(98)101/h6-8,10,14,25-27,29-34,38,40-42,48-50H,9,11-13,15-24,28,35-37H2,1-5H3,(H,86,92)(H,87,93)(H,88,94)/t40-,41-,42-,48-,49-,50-/m1/s1
InChIKeyICYKIOCGMXIHRK-INJTUSQESA-N
MW1425.53 g/mol
LogP12.57
Rot. Bonds17
About (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
(8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 170111725) has the molecular formula C75H75F7N18O4 and a molecular weight of 1425.53 g/mol. Its IUPAC name is (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
Molecular Properties
| Compound Name | (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one |
|---|---|
| PubChem CID | 170111725 |
| Molecular Formula | C75H75F7N18O4 |
| Molecular Weight | 1425.53 g/mol |
| Exact Mass | 1424.61 |
| IUPAC Name | (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one |
| SMILES | Cc1c([C@@H](C)Nc2nnc(CCc3cc([C@@H](C)Nc4nnc(C)c5ncc(N6CCN7C(=O)CC[C@@H]7C6)cc45)cc(C(F)(F)F)c3)c3ncc(N4CCN5C(=O)CC[C@@H]5C4)cc23)ccc(Cc2nnc(N[C@H](C)c3cccc4c(F)coc34)c3cc(N4CCN5C(=O)CC[C@@H]5C4)cnc23)c1C(F)(F)F |
| InChI | InChI=1S/C75H75F7N18O4/c1-39-54(14-10-45(66(39)75(80,81)82)28-62-69-59(31-53(34-85-69)97-21-24-100-50(37-97)13-18-65(100)103)73(94-91-62)88-42(4)55-7-6-8-56-60(76)38-104-70(55)56)41(3)87-72-58-30-52(96-20-23-99-49(36-96)12-17-64(99)102)33-84-68(58)61(90-93-72)15-9-44-25-46(27-47(26-44)74(77,78)79)40(2)86-71-57-29-51(32-83-67(57)43(5)89-92-71)95-19-22-98-48(35-95)11-16-63(98)101/h6-8,10,14,25-27,29-34,38,40-42,48-50H,9,11-13,15-24,28,35-37H2,1-5H3,(H,86,92)(H,87,93)(H,88,94)/t40-,41-,42-,48-,49-,50-/m1/s1 |
| InChIKey | ICYKIOCGMXIHRK-INJTUSQESA-N |
| XLogP | 12.57 |
| TPSA | 235.89 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1425.53 |
| LogP ≤ 5 | 12.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 170111725) is (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is Cc1c([C@@H](C)Nc2nnc(CCc3cc([C@@H](C)Nc4nnc(C)c5ncc(N6CCN7C(=O)CC[C@@H]7C6)cc45)cc(C(F)(F)F)c3)c3ncc(N4CCN5C(=O)CC[C@@H]5C4)cc23)ccc(Cc2nnc(N[C@H](C)c3cccc4c(F)coc34)c3cc(N4CCN5C(=O)CC[C@@H]5C4)cnc23)c1C(F)(F)F.
What is the InChIKey of (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is ICYKIOCGMXIHRK-INJTUSQESA-N. The full InChI is InChI=1S/C75H75F7N18O4/c1-39-54(14-10-45(66(39)75(80,81)82)28-62-69-59(31-53(34-85-69)97-21-24-100-50(37-97)13-18-65(100)103)73(94-91-62)88-42(4)55-7-6-8-56-60(76)38-104-70(55)56)41(3)87-72-58-30-52(96-20-23-99-49(36-96)12-17-64(99)102)33-84-68(58)61(90-93-72)15-9-44-25-46(27-47(26-44)74(77,78)79)40(2)86-71-57-29-51(32-83-67(57)43(5)89-92-71)95-19-22-98-48(35-95)11-16-63(98)101/h6-8,10,14,25-27,29-34,38,40-42,48-50H,9,11-13,15-24,28,35-37H2,1-5H3,(H,86,92)(H,87,93)(H,88,94)/t40-,41-,42-,48-,49-,50-/m1/s1.
What are the key properties of (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
(8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 1425.53 g/mol, XLogP of 12.57, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[5-[[(1R)-1-[4-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-[2-[3-[(1R)-1-[[3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 170111725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170111725 — identifiers, structure, computed properties (public domain)
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