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

C29H28F3N5O3 — CID 121464749

IUPAC(6R,8aS)-6-[8-amino-1-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCOc1cc(C(O)(c2ccccc2)C(F)(F)F)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H28F3N5O3/c1-40-22-15-19(28(39,29(30,31)32)18-5-3-2-4-6-18)8-11-21(22)24-25-26(33)34-13-14-36(25)27(35-24)17-7-9-20-10-12-23(38)37(20)16-17/h2-6,8,11,13-15,17,20,39H,7,9-10,12,16H2,1H3,(H2,33,34)/t17-,20+,28?/m1/s1
InChIKeyGBYVZSVHGHPHSN-IEYUPOKRSA-N
MW551.57 g/mol
LogP4.65
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)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-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464749) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)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-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464749
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name(6R,8aS)-6-[8-amino-1-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCOc1cc(C(O)(c2ccccc2)C(F)(F)F)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H28F3N5O3/c1-40-22-15-19(28(39,29(30,31)32)18-5-3-2-4-6-18)8-11-21(22)24-25-26(33)34-13-14-36(25)27(35-24)17-7-9-20-10-12-23(38)37(20)16-17/h2-6,8,11,13-15,17,20,39H,7,9-10,12,16H2,1H3,(H2,33,34)/t17-,20+,28?/m1/s1
InChIKeyGBYVZSVHGHPHSN-IEYUPOKRSA-N
XLogP4.65
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,8aS)-6-[8-amino-1-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)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-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)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-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464749) is (6R,8aS)-6-[8-amino-1-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)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-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)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-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is COc1cc(C(O)(c2ccccc2)C(F)(F)F)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is GBYVZSVHGHPHSN-IEYUPOKRSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-40-22-15-19(28(39,29(30,31)32)18-5-3-2-4-6-18)8-11-21(22)24-25-26(33)34-13-14-36(25)27(35-24)17-7-9-20-10-12-23(38)37(20)16-17/h2-6,8,11,13-15,17,20,39H,7,9-10,12,16H2,1H3,(H2,33,34)/t17-,20+,28?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)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-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 551.57 g/mol, XLogP of 4.65, 5 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-[2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121464749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).