(6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-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

C29H26F5N5O2 — CID 121466785

About (6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-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-[4-[2,2-difluoro-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 121466785) has the molecular formula C29H26F5N5O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-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-[4-[2,2-difluoro-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: 121466785
• Molecular Formula: C29H26F5N5O2
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.20
• IUPAC Name: (6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-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: Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(O)(c4cccc(C(F)(F)F)c4)C(F)F)cc3)c12
• InChI: InChI=1S/C29H26F5N5O2/c30-27(31)28(41,19-2-1-3-20(14-19)29(32,33)34)18-7-4-16(5-8-18)23-24-25(35)36-12-13-38(24)26(37-23)17-6-9-21-10-11-22(40)39(21)15-17/h1-5,7-8,12-14,17,21,27,41H,6,9-11,15H2,(H2,35,36)/t17-,21+,28?/m1/s1
• InChIKey: VTTSDOIMCSMFIT-DGERBDQKSA-N
• XLogP: 5.37
• TPSA: 96.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-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-[4-[2,2-difluoro-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 121466785) is (6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-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-[4-[2,2-difluoro-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-[4-[2,2-difluoro-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 Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(O)(c4cccc(C(F)(F)F)c4)C(F)F)cc3)c12.

What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-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 VTTSDOIMCSMFIT-DGERBDQKSA-N. The full InChI is InChI=1S/C29H26F5N5O2/c30-27(31)28(41,19-2-1-3-20(14-19)29(32,33)34)18-7-4-16(5-8-18)23-24-25(35)36-12-13-38(24)26(37-23)17-6-9-21-10-11-22(40)39(21)15-17/h1-5,7-8,12-14,17,21,27,41H,6,9-11,15H2,(H2,35,36)/t17-,21+,28?/m1/s1.

What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-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-[4-[2,2-difluoro-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 571.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-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 121466785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).