(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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

C29H27ClF3N5O2 — CID 121456489

IUPAC(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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
SMILESC[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3c(Cl)cnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H27ClF3N5O2/c1-28(40,19-3-2-4-20(13-19)29(31,32)33)18-8-5-16(6-9-18)24-25-26(34)35-14-22(30)38(25)27(36-24)17-7-10-21-11-12-23(39)37(21)15-17/h2-6,8-9,13-14,17,21,40H,7,10-12,15H2,1H3,(H2,34,35)/t17-,21+,28-/m1/s1
InChIKeyIEDSDYIDYPLOEA-SSVXIMEWSA-N
MW570.02 g/mol
LogP5.77
Rot. Bonds4

About (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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-5-chloro-1-[4-[(1R)-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 121456489) has the molecular formula C29H27ClF3N5O2 and a molecular weight of 570.02 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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-5-chloro-1-[4-[(1R)-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 CID121456489
Molecular FormulaC29H27ClF3N5O2
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC Name(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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
SMILESC[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3c(Cl)cnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H27ClF3N5O2/c1-28(40,19-3-2-4-20(13-19)29(31,32)33)18-8-5-16(6-9-18)24-25-26(34)35-14-22(30)38(25)27(36-24)17-7-10-21-11-12-23(39)37(21)15-17/h2-6,8-9,13-14,17,21,40H,7,10-12,15H2,1H3,(H2,34,35)/t17-,21+,28-/m1/s1
InChIKeyIEDSDYIDYPLOEA-SSVXIMEWSA-N
XLogP5.77
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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-5-chloro-1-[4-[(1R)-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 121456489) is (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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-5-chloro-1-[4-[(1R)-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-5-chloro-1-[4-[(1R)-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 C[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3c(Cl)cnc(N)c23)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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 IEDSDYIDYPLOEA-SSVXIMEWSA-N. The full InChI is InChI=1S/C29H27ClF3N5O2/c1-28(40,19-3-2-4-20(13-19)29(31,32)33)18-8-5-16(6-9-18)24-25-26(34)35-14-22(30)38(25)27(36-24)17-7-10-21-11-12-23(39)37(21)15-17/h2-6,8-9,13-14,17,21,40H,7,10-12,15H2,1H3,(H2,34,35)/t17-,21+,28-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1R)-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-5-chloro-1-[4-[(1R)-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 570.02 g/mol, XLogP of 5.77, 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-5-chloro-1-[4-[(1R)-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 121456489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).