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

C30H28F5N5O2 — CID 121464672

IUPAC(6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@](O)(c1cccc(C(F)(F)F)c1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)c(C(F)F)c1
InChIInChI=1S/C30H28F5N5O2/c1-29(42,17-3-2-4-19(13-17)30(33,34)35)18-6-9-21(22(14-18)26(31)32)24-25-27(36)37-11-12-39(25)28(38-24)16-5-7-20-8-10-23(41)40(20)15-16/h2-4,6,9,11-14,16,20,26,42H,5,7-8,10,15H2,1H3,(H2,36,37)/t16-,20+,29+/m1/s1
InChIKeyUIFILEDYOWSBOB-YQCGKFSNSA-N
MW585.58 g/mol
LogP6.06
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]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-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464672) has the molecular formula C30H28F5N5O2 and a molecular weight of 585.58 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]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-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464672
Molecular FormulaC30H28F5N5O2
Molecular Weight585.58 g/mol
Exact Mass585.22
IUPAC Name(6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@](O)(c1cccc(C(F)(F)F)c1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)c(C(F)F)c1
InChIInChI=1S/C30H28F5N5O2/c1-29(42,17-3-2-4-19(13-17)30(33,34)35)18-6-9-21(22(14-18)26(31)32)24-25-27(36)37-11-12-39(25)28(38-24)16-5-7-20-8-10-23(41)40(20)15-16/h2-4,6,9,11-14,16,20,26,42H,5,7-8,10,15H2,1H3,(H2,36,37)/t16-,20+,29+/m1/s1
InChIKeyUIFILEDYOWSBOB-YQCGKFSNSA-N
XLogP6.06
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]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-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]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-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464672) is (6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]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-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]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-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C[C@](O)(c1cccc(C(F)(F)F)c1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)c(C(F)F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is UIFILEDYOWSBOB-YQCGKFSNSA-N. The full InChI is InChI=1S/C30H28F5N5O2/c1-29(42,17-3-2-4-19(13-17)30(33,34)35)18-6-9-21(22(14-18)26(31)32)24-25-27(36)37-11-12-39(25)28(38-24)16-5-7-20-8-10-23(41)40(20)15-16/h2-4,6,9,11-14,16,20,26,42H,5,7-8,10,15H2,1H3,(H2,36,37)/t16-,20+,29+/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]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-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]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 585.58 g/mol, XLogP of 6.06, 5 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-[2-(difluoromethyl)-4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]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 121464672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).