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

C30H27F6N5O2 — CID 121464779

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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)c(C(F)(F)F)c1
InChIInChI=1S/C30H27F6N5O2/c1-28(43,17-3-2-4-19(13-17)29(31,32)33)18-6-9-21(22(14-18)30(34,35)36)24-25-26(37)38-11-12-40(25)27(39-24)16-5-7-20-8-10-23(42)41(20)15-16/h2-4,6,9,11-14,16,20,43H,5,7-8,10,15H2,1H3,(H2,37,38)/t16-,20+,28?/m1/s1
InChIKeyVSRPGTCLIIOHQQ-JVYIOJNTSA-N
MW603.57 g/mol
LogP6.14
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464779) has the molecular formula C30H27F6N5O2 and a molecular weight of 603.57 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464779
Molecular FormulaC30H27F6N5O2
Molecular Weight603.57 g/mol
Exact Mass603.21
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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)c(C(F)(F)F)c1
InChIInChI=1S/C30H27F6N5O2/c1-28(43,17-3-2-4-19(13-17)29(31,32)33)18-6-9-21(22(14-18)30(34,35)36)24-25-26(37)38-11-12-40(25)27(39-24)16-5-7-20-8-10-23(42)41(20)15-16/h2-4,6,9,11-14,16,20,43H,5,7-8,10,15H2,1H3,(H2,37,38)/t16-,20+,28?/m1/s1
InChIKeyVSRPGTCLIIOHQQ-JVYIOJNTSA-N
XLogP6.14
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.57
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464779) is (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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)c(C(F)(F)F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is VSRPGTCLIIOHQQ-JVYIOJNTSA-N. The full InChI is InChI=1S/C30H27F6N5O2/c1-28(43,17-3-2-4-19(13-17)29(31,32)33)18-6-9-21(22(14-18)30(34,35)36)24-25-26(37)38-11-12-40(25)27(39-24)16-5-7-20-8-10-23(42)41(20)15-16/h2-4,6,9,11-14,16,20,43H,5,7-8,10,15H2,1H3,(H2,37,38)/t16-,20+,28?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)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-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 603.57 g/mol, XLogP of 6.14, 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-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121464779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).