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

C31H33F2N5O2 — CID 121464781

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]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)c5)cc4)c4c(N)nccn34)CC[C@H]21
InChIInChI=1S/C31H33F2N5O2/c1-30(2)16-24(39)38-17-20(9-12-23(30)38)29-36-25(26-28(34)35-13-14-37(26)29)18-7-10-21(11-8-18)31(3,40)22-6-4-5-19(15-22)27(32)33/h4-8,10-11,13-15,20,23,27,40H,9,12,16-17H2,1-3H3,(H2,34,35)/t20-,23+,31-/m1/s1
InChIKeyMJWRHFLHDYAVOS-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]-1,1-dimethyl-2,5,6,7,8,8a-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]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 121464781) 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]-1,1-dimethyl-2,5,6,7,8,8a-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]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID121464781
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]-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)c5)cc4)c4c(N)nccn34)CC[C@H]21
InChIInChI=1S/C31H33F2N5O2/c1-30(2)16-24(39)38-17-20(9-12-23(30)38)29-36-25(26-28(34)35-13-14-37(26)29)18-7-10-21(11-8-18)31(3,40)22-6-4-5-19(15-22)27(32)33/h4-8,10-11,13-15,20,23,27,40H,9,12,16-17H2,1-3H3,(H2,34,35)/t20-,23+,31-/m1/s1
InChIKeyMJWRHFLHDYAVOS-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]-1,1-dimethyl-2,5,6,7,8,8a-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-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-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]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one (CID 121464781) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]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 (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,1-dimethyl-2,5,6,7,8,8a-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]-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)c5)cc4)c4c(N)nccn34)CC[C@H]21.
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]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is MJWRHFLHDYAVOS-DJSKITOXSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-30(2)16-24(39)38-17-20(9-12-23(30)38)29-36-25(26-28(34)35-13-14-37(26)29)18-7-10-21(11-8-18)31(3,40)22-6-4-5-19(15-22)27(32)33/h4-8,10-11,13-15,20,23,27,40H,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]-1,1-dimethyl-2,5,6,7,8,8a-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]-1,1-dimethyl-2,5,6,7,8,8a-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]-1,1-dimethyl-2,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 121464781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).