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

C29H29F2N5O3 — CID 121456554

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccc(OC(F)F)c1
InChIInChI=1S/C29H29F2N5O3/c1-29(38,20-3-2-4-22(15-20)39-28(30)31)19-8-5-17(6-9-19)24-25-26(32)33-13-14-35(25)27(34-24)18-7-10-21-11-12-23(37)36(21)16-18/h2-6,8-9,13-15,18,21,28,38H,7,10-12,16H2,1H3,(H2,32,33)/t18-,21+,29?/m1/s1
InChIKeyAWSYJQHGDFQVQU-VGEZZCLVSA-N
MW533.58 g/mol
LogP4.70
Rot. Bonds6

About (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]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-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121456554) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]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-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121456554
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccc(OC(F)F)c1
InChIInChI=1S/C29H29F2N5O3/c1-29(38,20-3-2-4-22(15-20)39-28(30)31)19-8-5-17(6-9-19)24-25-26(32)33-13-14-35(25)27(34-24)18-7-10-21-11-12-23(37)36(21)16-18/h2-6,8-9,13-15,18,21,28,38H,7,10-12,16H2,1H3,(H2,32,33)/t18-,21+,29?/m1/s1
InChIKeyAWSYJQHGDFQVQU-VGEZZCLVSA-N
XLogP4.70
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]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-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]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-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121456554) is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]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-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]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-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccc(OC(F)F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is AWSYJQHGDFQVQU-VGEZZCLVSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-29(38,20-3-2-4-22(15-20)39-28(30)31)19-8-5-17(6-9-19)24-25-26(32)33-13-14-35(25)27(34-24)18-7-10-21-11-12-23(37)36(21)16-18/h2-6,8-9,13-15,18,21,28,38H,7,10-12,16H2,1H3,(H2,32,33)/t18-,21+,29?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]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-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 533.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethoxy)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121456554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).