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

C30H30F3N5O2 — CID 121464780

About (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]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-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464780) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]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-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• PubChem CID: 121464780
• Molecular Formula: C30H30F3N5O2
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• SMILES: Cc1cc([C@](C)(O)c2cccc(C(F)(F)F)c2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
• InChI: InChI=1S/C30H30F3N5O2/c1-17-14-20(29(2,40)19-4-3-5-21(15-19)30(31,32)33)7-10-23(17)25-26-27(34)35-12-13-37(26)28(36-25)18-6-8-22-9-11-24(39)38(22)16-18/h3-5,7,10,12-15,18,22,40H,6,8-9,11,16H2,1-2H3,(H2,34,35)/t18-,22+,29-/m1/s1
• InChIKey: XWBSPGVOMPHBST-WACOAXRMSA-N
• XLogP: 5.43
• TPSA: 96.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	5.43
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-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]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-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464780) is (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]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-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]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-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is Cc1cc([C@](C)(O)c2cccc(C(F)(F)F)c2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.

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

The InChIKey is XWBSPGVOMPHBST-WACOAXRMSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-17-14-20(29(2,40)19-4-3-5-21(15-19)30(31,32)33)7-10-23(17)25-26-27(34)35-12-13-37(26)28(36-25)18-6-8-22-9-11-24(39)38(22)16-18/h3-5,7,10,12-15,18,22,40H,6,8-9,11,16H2,1-2H3,(H2,34,35)/t18-,22+,29-/m1/s1.

What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]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-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 549.60 g/mol, XLogP of 5.43, 4 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-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121464780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).