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

C31H32F3N5O2 — CID 121456572

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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)cc4F)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C31H32F3N5O2/c1-30(2)15-21-9-7-18(16-39(21)29(30)40)28-37-24(25-27(35)36-11-12-38(25)28)22-10-8-20(14-23(22)32)31(3,41)19-6-4-5-17(13-19)26(33)34/h4-6,8,10-14,18,21,26,41H,7,9,15-16H2,1-3H3,(H2,35,36)/t18-,21+,31?/m1/s1
InChIKeyKABYMZCEWYQYPK-OXKZSOBJSA-N
MW563.62 g/mol
LogP5.82
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 121456572) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID121456572
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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)cc4F)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C31H32F3N5O2/c1-30(2)15-21-9-7-18(16-39(21)29(30)40)28-37-24(25-27(35)36-11-12-38(25)28)22-10-8-20(14-23(22)32)31(3,41)19-6-4-5-17(13-19)26(33)34/h4-6,8,10-14,18,21,26,41H,7,9,15-16H2,1-3H3,(H2,35,36)/t18-,21+,31?/m1/s1
InChIKeyKABYMZCEWYQYPK-OXKZSOBJSA-N
XLogP5.82
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one (CID 121456572) is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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)cc4F)c4c(N)nccn34)CN2C1=O.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is KABYMZCEWYQYPK-OXKZSOBJSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-30(2)15-21-9-7-18(16-39(21)29(30)40)28-37-24(25-27(35)36-11-12-38(25)28)22-10-8-20(14-23(22)32)31(3,41)19-6-4-5-17(13-19)26(33)34/h4-6,8,10-14,18,21,26,41H,7,9,15-16H2,1-3H3,(H2,35,36)/t18-,21+,31?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one has a molecular weight of 563.62 g/mol, XLogP of 5.82, 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-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 121456572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).