(6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C31H31F4N5O3 — CID 134472029

About (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 134472029) has the molecular formula C31H31F4N5O3 and a molecular weight of 597.61 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

• Compound Name: (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• PubChem CID: 134472029
• Molecular Formula: C31H31F4N5O3
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.24
• IUPAC Name: (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• SMILES: CCOc1cc([C@@](C)(O)c2cccc(C(F)(F)F)c2)cc(F)c1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
• InChI: InChI=1S/C31H31F4N5O3/c1-3-43-23-15-20(30(2,42)18-5-4-6-19(13-18)31(33,34)35)14-22(32)25(23)26-27-28(36)37-11-12-39(27)29(38-26)17-7-8-21-9-10-24(41)40(21)16-17/h4-6,11-15,17,21,42H,3,7-10,16H2,1-2H3,(H2,36,37)/t17-,21+,30+/m1/s1
• InChIKey: BYYSVLQJGDDQJV-PMDYLXHRSA-N
• XLogP: 5.66
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The IUPAC name of (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 134472029) is (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The canonical SMILES for (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CCOc1cc([C@@](C)(O)c2cccc(C(F)(F)F)c2)cc(F)c1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.

What is the InChIKey of (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The InChIKey is BYYSVLQJGDDQJV-PMDYLXHRSA-N. The full InChI is InChI=1S/C31H31F4N5O3/c1-3-43-23-15-20(30(2,42)18-5-4-6-19(13-18)31(33,34)35)14-22(32)25(23)26-27-28(36)37-11-12-39(27)29(38-26)17-7-8-21-9-10-24(41)40(21)16-17/h4-6,11-15,17,21,42H,3,7-10,16H2,1-2H3,(H2,36,37)/t17-,21+,30+/m1/s1.

What are the key properties of (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

(6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 597.61 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 134472029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).