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

C29H28F3N5O2 — CID 121456533

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[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)n3ccnc(N)c23)c(F)c1
InChIInChI=1S/C29H28F3N5O2/c1-29(39,18-4-2-3-16(13-18)26(31)32)19-6-9-21(22(30)14-19)24-25-27(33)34-11-12-36(25)28(35-24)17-5-7-20-8-10-23(38)37(20)15-17/h2-4,6,9,11-14,17,20,26,39H,5,7-8,10,15H2,1H3,(H2,33,34)/t17-,20+,29?/m1/s1
InChIKeyJNSWNWHOSPVKDN-OWZGVKFESA-N
MW535.57 g/mol
LogP5.18
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121456533) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121456533
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[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)n3ccnc(N)c23)c(F)c1
InChIInChI=1S/C29H28F3N5O2/c1-29(39,18-4-2-3-16(13-18)26(31)32)19-6-9-21(22(30)14-19)24-25-27(33)34-11-12-36(25)28(35-24)17-5-7-20-8-10-23(38)37(20)15-17/h2-4,6,9,11-14,17,20,26,39H,5,7-8,10,15H2,1H3,(H2,33,34)/t17-,20+,29?/m1/s1
InChIKeyJNSWNWHOSPVKDN-OWZGVKFESA-N
XLogP5.18
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121456533) is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[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)n3ccnc(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]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is JNSWNWHOSPVKDN-OWZGVKFESA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-29(39,18-4-2-3-16(13-18)26(31)32)19-6-9-21(22(30)14-19)24-25-27(33)34-11-12-36(25)28(35-24)17-5-7-20-8-10-23(38)37(20)15-17/h2-4,6,9,11-14,17,20,26,39H,5,7-8,10,15H2,1H3,(H2,33,34)/t17-,20+,29?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]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-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 535.57 g/mol, XLogP of 5.18, 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]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121456533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).