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

C28H26F3N5O2 — CID 121464598

IUPAC(6R,8aS)-6-[8-amino-1-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(O)c4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C28H26F3N5O2/c29-28(30,31)20-3-1-2-18(14-20)25(38)17-6-4-16(5-7-17)23-24-26(32)33-12-13-35(24)27(34-23)19-8-9-21-10-11-22(37)36(21)15-19/h1-7,12-14,19,21,25,38H,8-11,15H2,(H2,32,33)/t19-,21+,25?/m1/s1
InChIKeyUGXVPGLRRBABNW-NHJXTLMQSA-N
MW521.54 g/mol
LogP4.95
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]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-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464598) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]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-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464598
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(O)c4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C28H26F3N5O2/c29-28(30,31)20-3-1-2-18(14-20)25(38)17-6-4-16(5-7-17)23-24-26(32)33-12-13-35(24)27(34-23)19-8-9-21-10-11-22(37)36(21)15-19/h1-7,12-14,19,21,25,38H,8-11,15H2,(H2,32,33)/t19-,21+,25?/m1/s1
InChIKeyUGXVPGLRRBABNW-NHJXTLMQSA-N
XLogP4.95
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]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-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]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-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464598) is (6R,8aS)-6-[8-amino-1-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]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-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]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-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(O)c4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is UGXVPGLRRBABNW-NHJXTLMQSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c29-28(30,31)20-3-1-2-18(14-20)25(38)17-6-4-16(5-7-17)23-24-26(32)33-12-13-35(24)27(34-23)19-8-9-21-10-11-22(37)36(21)15-19/h1-7,12-14,19,21,25,38H,8-11,15H2,(H2,32,33)/t19-,21+,25?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]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-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 521.54 g/mol, XLogP of 4.95, 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-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121464598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).