(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one

C31H30F3N5O2 — CID 121464589

About (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one

(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one (PubChem CID 121464589) has the molecular formula C31H30F3N5O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one.

Molecular Properties

• Compound Name: (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one
• PubChem CID: 121464589
• Molecular Formula: C31H30F3N5O2
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one
• SMILES: C[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@@H]4N(C3)C(=O)CC43CC3)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H30F3N5O2/c1-29(41,21-3-2-4-22(15-21)31(32,33)34)20-8-5-18(6-9-20)25-26-27(35)36-13-14-38(26)28(37-25)19-7-10-23-30(11-12-30)16-24(40)39(23)17-19/h2-6,8-9,13-15,19,23,41H,7,10-12,16-17H2,1H3,(H2,35,36)/t19-,23+,29-/m1/s1
• InChIKey: HLJCTHVTCUGCKC-KBXCTZIRSA-N
• XLogP: 5.51
• TPSA: 96.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	5.51
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-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one?

The IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one (CID 121464589) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one.

What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one?

The canonical SMILES for (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one is C[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@@H]4N(C3)C(=O)CC43CC3)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one?

The InChIKey is HLJCTHVTCUGCKC-KBXCTZIRSA-N. The full InChI is InChI=1S/C31H30F3N5O2/c1-29(41,21-3-2-4-22(15-21)31(32,33)34)20-8-5-18(6-9-20)25-26-27(35)36-13-14-38(26)28(37-25)19-7-10-23-30(11-12-30)16-24(40)39(23)17-19/h2-6,8-9,13-15,19,23,41H,7,10-12,16-17H2,1H3,(H2,35,36)/t19-,23+,29-/m1/s1.

What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one?

(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one has a molecular weight of 561.61 g/mol, XLogP of 5.51, 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-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one is sourced from PubChem (CID 121464589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).