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

C30H30F3N5O2 — CID 121464622

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCc1cc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)ccc1C(C)(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H30F3N5O2/c1-17-14-18(7-10-23(17)29(2,40)20-4-3-5-21(15-20)30(31,32)33)25-26-27(34)35-12-13-37(26)28(36-25)19-6-8-22-9-11-24(39)38(22)16-19/h3-5,7,10,12-15,19,22,40H,6,8-9,11,16H2,1-2H3,(H2,34,35)/t19-,22+,29?/m1/s1
InChIKeyKRWWDODMVUYTRG-AUQFAVGZSA-N
MW549.60 g/mol
LogP5.43
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-methylphenyl]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]-3-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464622) 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-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-methylphenyl]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]-3-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464622
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCc1cc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)ccc1C(C)(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H30F3N5O2/c1-17-14-18(7-10-23(17)29(2,40)20-4-3-5-21(15-20)30(31,32)33)25-26-27(34)35-12-13-37(26)28(36-25)19-6-8-22-9-11-24(39)38(22)16-19/h3-5,7,10,12-15,19,22,40H,6,8-9,11,16H2,1-2H3,(H2,34,35)/t19-,22+,29?/m1/s1
InChIKeyKRWWDODMVUYTRG-AUQFAVGZSA-N
XLogP5.43
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-methylphenyl]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]-3-methylphenyl]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]-3-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464622) is (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-methylphenyl]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]-3-methylphenyl]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]-3-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is Cc1cc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)ccc1C(C)(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is KRWWDODMVUYTRG-AUQFAVGZSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-17-14-18(7-10-23(17)29(2,40)20-4-3-5-21(15-20)30(31,32)33)25-26-27(34)35-12-13-37(26)28(36-25)19-6-8-22-9-11-24(39)38(22)16-19/h3-5,7,10,12-15,19,22,40H,6,8-9,11,16H2,1-2H3,(H2,34,35)/t19-,22+,29?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-methylphenyl]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]-3-methylphenyl]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 5.43, 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]-3-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121464622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).