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

C27H28F3N7O2 — CID 121456504

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCn1nc(C(C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O2/c1-26(39,19-13-20(27(28,29)30)35(2)34-19)17-6-3-15(4-7-17)22-23-24(31)32-11-12-36(23)25(33-22)16-5-8-18-9-10-21(38)37(18)14-16/h3-4,6-7,11-13,16,18,39H,5,8-10,14H2,1-2H3,(H2,31,32)/t16-,18+,26?/m1/s1
InChIKeyAQAVOMTURAHEPL-CNLSPJIQSA-N
MW539.56 g/mol
LogP3.86
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]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-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121456504) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]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-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121456504
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCn1nc(C(C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O2/c1-26(39,19-13-20(27(28,29)30)35(2)34-19)17-6-3-15(4-7-17)22-23-24(31)32-11-12-36(23)25(33-22)16-5-8-18-9-10-21(38)37(18)14-16/h3-4,6-7,11-13,16,18,39H,5,8-10,14H2,1-2H3,(H2,31,32)/t16-,18+,26?/m1/s1
InChIKeyAQAVOMTURAHEPL-CNLSPJIQSA-N
XLogP3.86
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]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-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121456504) is (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]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-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]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-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is Cn1nc(C(C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)cc1C(F)(F)F.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is AQAVOMTURAHEPL-CNLSPJIQSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-26(39,19-13-20(27(28,29)30)35(2)34-19)17-6-3-15(4-7-17)22-23-24(31)32-11-12-36(23)25(33-22)16-5-8-18-9-10-21(38)37(18)14-16/h3-4,6-7,11-13,16,18,39H,5,8-10,14H2,1-2H3,(H2,31,32)/t16-,18+,26?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]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-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]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 539.56 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]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 121456504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).