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

C30H28F5N5O2 — CID 121464789

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4C(C(F)(F)F)CC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1
InChIInChI=1S/C30H28F5N5O2/c1-29(42,20-4-2-3-17(13-20)26(31)32)19-8-5-16(6-9-19)24-25-27(36)37-11-12-39(25)28(38-24)18-7-10-22-21(30(33,34)35)14-23(41)40(22)15-18/h2-6,8-9,11-13,18,21-22,26,42H,7,10,14-15H2,1H3,(H2,36,37)/t18-,21?,22+,29-/m1/s1
InChIKeyFUZSNLSJUYKJHS-VYKGGNLFSA-N
MW585.58 g/mol
LogP5.83
Rot. Bonds5

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

(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464789) has the molecular formula C30H28F5N5O2 and a molecular weight of 585.58 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464789
Molecular FormulaC30H28F5N5O2
Molecular Weight585.58 g/mol
Exact Mass585.22
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4C(C(F)(F)F)CC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1
InChIInChI=1S/C30H28F5N5O2/c1-29(42,20-4-2-3-17(13-20)26(31)32)19-8-5-16(6-9-19)24-25-27(36)37-11-12-39(25)28(38-24)18-7-10-22-21(30(33,34)35)14-23(41)40(22)15-18/h2-6,8-9,11-13,18,21-22,26,42H,7,10,14-15H2,1H3,(H2,36,37)/t18-,21?,22+,29-/m1/s1
InChIKeyFUZSNLSJUYKJHS-VYKGGNLFSA-N
XLogP5.83
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 ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-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-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464789) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4C(C(F)(F)F)CC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is FUZSNLSJUYKJHS-VYKGGNLFSA-N. The full InChI is InChI=1S/C30H28F5N5O2/c1-29(42,20-4-2-3-17(13-20)26(31)32)19-8-5-16(6-9-19)24-25-27(36)37-11-12-39(25)28(38-24)18-7-10-22-21(30(33,34)35)14-23(41)40(22)15-18/h2-6,8-9,11-13,18,21-22,26,42H,7,10,14-15H2,1H3,(H2,36,37)/t18-,21?,22+,29-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 585.58 g/mol, XLogP of 5.83, 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-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121464789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).