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

C27H26F3N5O2S — CID 121464631

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C27H26F3N5O2S/c1-26(37,19-9-10-20(38-19)27(28,29)30)17-5-2-15(3-6-17)22-23-24(31)32-12-13-34(23)25(33-22)16-4-7-18-8-11-21(36)35(18)14-16/h2-3,5-6,9-10,12-13,16,18,37H,4,7-8,11,14H2,1H3,(H2,31,32)/t16-,18+,26+/m1/s1
InChIKeyAGFXOGOKGQFKLQ-JNEQXLIQSA-N
MW541.60 g/mol
LogP5.18
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]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-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464631) has the molecular formula C27H26F3N5O2S and a molecular weight of 541.60 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]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-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464631
Molecular FormulaC27H26F3N5O2S
Molecular Weight541.60 g/mol
Exact Mass541.18
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C27H26F3N5O2S/c1-26(37,19-9-10-20(38-19)27(28,29)30)17-5-2-15(3-6-17)22-23-24(31)32-12-13-34(23)25(33-22)16-4-7-18-8-11-21(36)35(18)14-16/h2-3,5-6,9-10,12-13,16,18,37H,4,7-8,11,14H2,1H3,(H2,31,32)/t16-,18+,26+/m1/s1
InChIKeyAGFXOGOKGQFKLQ-JNEQXLIQSA-N
XLogP5.18
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]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

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
US10214546, Example 6
CID 121456489
US10214546, Example 7
CID 121456498
US10214546, Example 159
CID 121456519
US10214546, Example 192
CID 121456533
US10214546, Example 201
CID 121456572
US10214546, Example 4
CID 121457295
US10214546, Example 72
CID 121464598
US10214546, Example 71
CID 121464602
US10214546, Example 161
CID 121464608
US10214546, Example 78
CID 121464628
US10214546, Example 132
CID 121464653

Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]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-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464631) is (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]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-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]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-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C[C@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1ccc(C(F)(F)F)s1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is AGFXOGOKGQFKLQ-JNEQXLIQSA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-26(37,19-9-10-20(38-19)27(28,29)30)17-5-2-15(3-6-17)22-23-24(31)32-12-13-34(23)25(33-22)16-4-7-18-8-11-21(36)35(18)14-16/h2-3,5-6,9-10,12-13,16,18,37H,4,7-8,11,14H2,1H3,(H2,31,32)/t16-,18+,26+/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]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-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]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 541.60 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[5-(trifluoromethyl)thiophen-2-yl]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 121464631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).