(6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one

C31H32F3N5O2 — CID 121464608

IUPAC(6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC1(C)CC(=O)N2C[C@@H](c3nc(-c4ccc([C@@](C)(O)c5cccc(C(F)(F)F)c5)cc4)c4c(N)nccn34)CC[C@@H]21
InChIInChI=1S/C31H32F3N5O2/c1-29(2)16-24(40)39-17-19(9-12-23(29)39)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(15-21)31(32,33)34/h4-8,10-11,13-15,19,23,41H,9,12,16-17H2,1-3H3,(H2,35,36)/t19-,23+,30+/m0/s1
InChIKeyBKZNWRLLDUNXGN-YNCULORESA-N
MW563.62 g/mol
LogP5.76
Rot. Bonds4

About (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one

(6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 121464608) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID121464608
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name(6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC1(C)CC(=O)N2C[C@@H](c3nc(-c4ccc([C@@](C)(O)c5cccc(C(F)(F)F)c5)cc4)c4c(N)nccn34)CC[C@@H]21
InChIInChI=1S/C31H32F3N5O2/c1-29(2)16-24(40)39-17-19(9-12-23(29)39)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(15-21)31(32,33)34/h4-8,10-11,13-15,19,23,41H,9,12,16-17H2,1-3H3,(H2,35,36)/t19-,23+,30+/m0/s1
InChIKeyBKZNWRLLDUNXGN-YNCULORESA-N
XLogP5.76
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one with MolForge

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Related Compounds

3-[8-Amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44468332
US10087188, Example 30
CID 121454982
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 10620542
3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 10766154
1-[4-[(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-hydroxy-4,4,4-trifluoro-3-phenylbutan-1-one
CID 10789529
1-[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-phenylethanol
CID 44539387
2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
US10087188, Example 89
CID 121455587
4-[8-Amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
CID 132247592
US10087188, Example 94
CID 121455583
US10087188, Example 26
CID 121455605

Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one?
The IUPAC name of (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one (CID 121464608) is (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one.
What is the SMILES notation for (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one?
The canonical SMILES for (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one is CC1(C)CC(=O)N2C[C@@H](c3nc(-c4ccc([C@@](C)(O)c5cccc(C(F)(F)F)c5)cc4)c4c(N)nccn34)CC[C@@H]21.
What is the InChIKey of (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is BKZNWRLLDUNXGN-YNCULORESA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-29(2)16-24(40)39-17-19(9-12-23(29)39)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(15-21)31(32,33)34/h4-8,10-11,13-15,19,23,41H,9,12,16-17H2,1-3H3,(H2,35,36)/t19-,23+,30+/m0/s1.
What are the key properties of (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one?
(6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one has a molecular weight of 563.62 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 121464608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).