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

C29H27F4N5O2 — CID 121456508

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1cccc(C(F)F)c1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3c(F)cnc(N)c23)c(F)c1
InChIInChI=1S/C29H27F4N5O2/c1-29(40,17-4-2-3-15(11-17)26(32)33)18-6-9-20(21(30)12-18)24-25-27(34)35-13-22(31)38(25)28(36-24)16-5-7-19-8-10-23(39)37(19)14-16/h2-4,6,9,11-13,16,19,26,40H,5,7-8,10,14H2,1H3,(H2,34,35)/t16-,19+,29?/m1/s1
InChIKeyUFVSZKNMRZZFKO-BGEIZJPRSA-N
MW553.56 g/mol
LogP5.32
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[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-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121456508) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[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-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121456508
Molecular FormulaC29H27F4N5O2
Molecular Weight553.56 g/mol
Exact Mass553.21
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1cccc(C(F)F)c1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3c(F)cnc(N)c23)c(F)c1
InChIInChI=1S/C29H27F4N5O2/c1-29(40,17-4-2-3-15(11-17)26(32)33)18-6-9-20(21(30)12-18)24-25-27(34)35-13-22(31)38(25)28(36-24)16-5-7-19-8-10-23(39)37(19)14-16/h2-4,6,9,11-13,16,19,26,40H,5,7-8,10,14H2,1H3,(H2,34,35)/t16-,19+,29?/m1/s1
InChIKeyUFVSZKNMRZZFKO-BGEIZJPRSA-N
XLogP5.32
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[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-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[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-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121456508) is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[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-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[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-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(O)(c1cccc(C(F)F)c1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3c(F)cnc(N)c23)c(F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is UFVSZKNMRZZFKO-BGEIZJPRSA-N. The full InChI is InChI=1S/C29H27F4N5O2/c1-29(40,17-4-2-3-15(11-17)26(32)33)18-6-9-20(21(30)12-18)24-25-27(34)35-13-22(31)38(25)28(36-24)16-5-7-19-8-10-23(39)37(19)14-16/h2-4,6,9,11-13,16,19,26,40H,5,7-8,10,14H2,1H3,(H2,34,35)/t16-,19+,29?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[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-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 553.56 g/mol, XLogP of 5.32, 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-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]-5-fluoroimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121456508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).