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

C30H30F3N5O2 — CID 121464628

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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)n3ccnc(N)c23)cc1)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C30H30F3N5O2/c1-29(40,22-4-2-3-18(15-22)16-30(31,32)33)21-8-5-19(6-9-21)25-26-27(34)35-13-14-37(26)28(36-25)20-7-10-23-11-12-24(39)38(23)17-20/h2-6,8-9,13-15,20,23,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,29-/m1/s1
InChIKeyGETKIQHQJNQKPH-YOZPAVSOSA-N
MW549.60 g/mol
LogP5.21
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464628) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464628
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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)n3ccnc(N)c23)cc1)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C30H30F3N5O2/c1-29(40,22-4-2-3-18(15-22)16-30(31,32)33)21-8-5-19(6-9-21)25-26-27(34)35-13-14-37(26)28(36-25)20-7-10-23-11-12-24(39)38(23)17-20/h2-6,8-9,13-15,20,23,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,29-/m1/s1
InChIKeyGETKIQHQJNQKPH-YOZPAVSOSA-N
XLogP5.21
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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-1-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464628) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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)n3ccnc(N)c23)cc1)c1cccc(CC(F)(F)F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is GETKIQHQJNQKPH-YOZPAVSOSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-29(40,22-4-2-3-18(15-22)16-30(31,32)33)21-8-5-19(6-9-21)25-26-27(34)35-13-14-37(26)28(36-25)20-7-10-23-11-12-24(39)38(23)17-20/h2-6,8-9,13-15,20,23,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,29-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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-[4-[(1R)-1-hydroxy-1-[3-(2,2,2-trifluoroethyl)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 549.60 g/mol, XLogP of 5.21, 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-hydroxy-1-[3-(2,2,2-trifluoroethyl)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 121464628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).