(4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one
C29H27ClF2N4O3 — CID 121461259
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one
SMILESCC1OC(=O)[C@@]12CC[C@@H](c1nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)ncc(Cl)n13)C2
InChIInChI=1S/C29H27ClF2N4O3/c1-15-29(27(37)39-15)11-10-18(13-29)26-35-22(23-25(33)34-14-21(30)36(23)26)16-6-8-19(9-7-16)28(2,38)20-5-3-4-17(12-20)24(31)32/h3-9,12,14-15,18,24,38H,10-11,13H2,1-2H3,(H2,33,34)/t15?,18-,28-,29-/m1/s1
InChIKeyGKJAEYGGXKJEFH-XDRDDIGHSA-N
MW553.01 g/mol
LogP6.02
Rot. Bonds5
About (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one
(4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one (PubChem CID 121461259) has the molecular formula C29H27ClF2N4O3 and a molecular weight of 553.01 g/mol. Its IUPAC name is (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one.
Molecular Properties
| Compound Name | (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one |
|---|---|
| PubChem CID | 121461259 |
| Molecular Formula | C29H27ClF2N4O3 |
| Molecular Weight | 553.01 g/mol |
| Exact Mass | 552.17 |
| IUPAC Name | (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one |
| SMILES | CC1OC(=O)[C@@]12CC[C@@H](c1nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)ncc(Cl)n13)C2 |
| InChI | InChI=1S/C29H27ClF2N4O3/c1-15-29(27(37)39-15)11-10-18(13-29)26-35-22(23-25(33)34-14-21(30)36(23)26)16-6-8-19(9-7-16)28(2,38)20-5-3-4-17(12-20)24(31)32/h3-9,12,14-15,18,24,38H,10-11,13H2,1-2H3,(H2,33,34)/t15?,18-,28-,29-/m1/s1 |
| InChIKey | GKJAEYGGXKJEFH-XDRDDIGHSA-N |
| XLogP | 6.02 |
| TPSA | 102.74 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 39 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 553.01 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'four_member_lactones', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one?
The IUPAC name of (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one (CID 121461259) is (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one.
What is the SMILES notation for (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one?
The canonical SMILES for (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one is CC1OC(=O)[C@@]12CC[C@@H](c1nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)ncc(Cl)n13)C2.
What is the InChIKey of (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one?
The InChIKey is GKJAEYGGXKJEFH-XDRDDIGHSA-N. The full InChI is InChI=1S/C29H27ClF2N4O3/c1-15-29(27(37)39-15)11-10-18(13-29)26-35-22(23-25(33)34-14-21(30)36(23)26)16-6-8-19(9-7-16)28(2,38)20-5-3-4-17(12-20)24(31)32/h3-9,12,14-15,18,24,38H,10-11,13H2,1-2H3,(H2,33,34)/t15?,18-,28-,29-/m1/s1.
What are the key properties of (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one?
(4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one has a molecular weight of 553.01 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one is sourced from PubChem (CID 121461259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 121461259 — identifiers, structure, computed properties (public domain)
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