(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

C28H25F4N5O2 — CID 121456542

IUPAC(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
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(O)c4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C28H25F4N5O2/c29-21-9-6-18(28(30,31)32)13-20(21)25(39)16-3-1-15(2-4-16)23-24-26(33)34-11-12-36(24)27(35-23)17-5-7-19-8-10-22(38)37(19)14-17/h1-4,6,9,11-13,17,19,25,39H,5,7-8,10,14H2,(H2,33,34)/t17-,19+,25?/m1/s1
InChIKeyZBYOYHXKHYUCQE-VZUFCGGYSA-N
MW539.53 g/mol
LogP5.09
Rot. Bonds4

About (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

(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 (PubChem CID 121456542) has the molecular formula C28H25F4N5O2 and a molecular weight of 539.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121456542
Molecular FormulaC28H25F4N5O2
Molecular Weight539.53 g/mol
Exact Mass539.19
IUPAC Name(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
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(O)c4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C28H25F4N5O2/c29-21-9-6-18(28(30,31)32)13-20(21)25(39)16-3-1-15(2-4-16)23-24-26(33)34-11-12-36(24)27(35-23)17-5-7-19-8-10-22(38)37(19)14-17/h1-4,6,9,11-13,17,19,25,39H,5,7-8,10,14H2,(H2,33,34)/t17-,19+,25?/m1/s1
InChIKeyZBYOYHXKHYUCQE-VZUFCGGYSA-N
XLogP5.09
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 145113823
(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-[(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-[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-[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
(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
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide
CID 123582592
5-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 123880420
(6R,8aS)-6-[1-(4-acetylphenyl)-8-aminoimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456555
(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-[(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-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 145112652

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(O)c4cc(C(F)(F)F)ccc4F)cc3)c12.
What is the InChIKey of (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?
The InChIKey is ZBYOYHXKHYUCQE-VZUFCGGYSA-N. The full InChI is InChI=1S/C28H25F4N5O2/c29-21-9-6-18(28(30,31)32)13-20(21)25(39)16-3-1-15(2-4-16)23-24-26(33)34-11-12-36(24)27(35-23)17-5-7-19-8-10-22(38)37(19)14-17/h1-4,6,9,11-13,17,19,25,39H,5,7-8,10,14H2,(H2,33,34)/t17-,19+,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.53 g/mol, XLogP of 5.09, 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-[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 is sourced from PubChem (CID 121456542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).