(6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C29H27F4N5O2 — CID 121464694

IUPAC(6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1cccc(C(F)(F)F)c1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1F
InChIInChI=1S/C29H27F4N5O2/c1-28(40,18-3-2-4-19(14-18)29(31,32)33)21-9-6-16(13-22(21)30)24-25-26(34)35-11-12-37(25)27(36-24)17-5-7-20-8-10-23(39)38(20)15-17/h2-4,6,9,11-14,17,20,40H,5,7-8,10,15H2,1H3,(H2,34,35)/t17-,20+,28?/m1/s1
InChIKeyYVOSMPORXFKKQE-IEYUPOKRSA-N
MW553.56 g/mol
LogP5.26
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464694) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464694
Molecular FormulaC29H27F4N5O2
Molecular Weight553.56 g/mol
Exact Mass553.21
IUPAC Name(6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1cccc(C(F)(F)F)c1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1F
InChIInChI=1S/C29H27F4N5O2/c1-28(40,18-3-2-4-19(14-18)29(31,32)33)21-9-6-16(13-22(21)30)24-25-26(34)35-11-12-37(25)27(36-24)17-5-7-20-8-10-23(39)38(20)15-17/h2-4,6,9,11-14,17,20,40H,5,7-8,10,15H2,1H3,(H2,34,35)/t17-,20+,28?/m1/s1
InChIKeyYVOSMPORXFKKQE-IEYUPOKRSA-N
XLogP5.26
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464780
(6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121466785
(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456568
(6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134477050
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464762
(6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134472029
(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-(3-phenylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134477018
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-ethylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464625
(3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one
CID 134477028
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-cyclopropyloxyphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464666
(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456542
(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

Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464694) is (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(O)(c1cccc(C(F)(F)F)c1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1F.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is YVOSMPORXFKKQE-IEYUPOKRSA-N. The full InChI is InChI=1S/C29H27F4N5O2/c1-28(40,18-3-2-4-19(14-18)29(31,32)33)21-9-6-16(13-22(21)30)24-25-26(34)35-11-12-37(25)27(36-24)17-5-7-20-8-10-23(39)38(20)15-17/h2-4,6,9,11-14,17,20,40H,5,7-8,10,15H2,1H3,(H2,34,35)/t17-,20+,28?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6R,8aS)-6-[8-amino-1-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 553.56 g/mol, XLogP of 5.26, 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-[3-fluoro-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121464694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).