(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one

C31H33F2N5O2 — CID 121464760

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC1(C)C[C@@H]2CC[C@@H](c3nc(-c4ccc([C@@](C)(O)c5cccc(C(F)F)c5)cc4)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C31H33F2N5O2/c1-30(2)16-23-12-9-20(17-38(23)29(30)39)28-36-24(25-27(34)35-13-14-37(25)28)18-7-10-21(11-8-18)31(3,40)22-6-4-5-19(15-22)26(32)33/h4-8,10-11,13-15,20,23,26,40H,9,12,16-17H2,1-3H3,(H2,34,35)/t20-,23+,31-/m1/s1
InChIKeyJMGMBZDSKMIRQT-DJSKITOXSA-N
MW545.63 g/mol
LogP5.68
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one

(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 121464760) has the molecular formula C31H33F2N5O2 and a molecular weight of 545.63 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID121464760
Molecular FormulaC31H33F2N5O2
Molecular Weight545.63 g/mol
Exact Mass545.26
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC1(C)C[C@@H]2CC[C@@H](c3nc(-c4ccc([C@@](C)(O)c5cccc(C(F)F)c5)cc4)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C31H33F2N5O2/c1-30(2)16-23-12-9-20(17-38(23)29(30)39)28-36-24(25-27(34)35-13-14-37(25)28)18-7-10-21(11-8-18)31(3,40)22-6-4-5-19(15-22)26(32)33/h4-8,10-11,13-15,20,23,26,40H,9,12,16-17H2,1-3H3,(H2,34,35)/t20-,23+,31-/m1/s1
InChIKeyJMGMBZDSKMIRQT-DJSKITOXSA-N
XLogP5.68
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-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 (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one (CID 121464760) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The canonical SMILES for (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one is CC1(C)C[C@@H]2CC[C@@H](c3nc(-c4ccc([C@@](C)(O)c5cccc(C(F)F)c5)cc4)c4c(N)nccn34)CN2C1=O.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is JMGMBZDSKMIRQT-DJSKITOXSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-30(2)16-23-12-9-20(17-38(23)29(30)39)28-36-24(25-27(34)35-13-14-37(25)28)18-7-10-21(11-8-18)31(3,40)22-6-4-5-19(15-22)26(32)33/h4-8,10-11,13-15,20,23,26,40H,9,12,16-17H2,1-3H3,(H2,34,35)/t20-,23+,31-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one?
(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one has a molecular weight of 545.63 g/mol, XLogP of 5.68, 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-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 121464760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).