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

C30H31F2N5O2 — CID 121464653

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(1,1-difluoroethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(F)(F)c1cccc([C@](C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C30H31F2N5O2/c1-29(39,21-4-3-5-22(16-21)30(2,31)32)20-9-6-18(7-10-20)25-26-27(33)34-14-15-36(26)28(35-25)19-8-11-23-12-13-24(38)37(23)17-19/h3-7,9-10,14-16,19,23,39H,8,11-13,17H2,1-2H3,(H2,33,34)/t19-,23+,29-/m1/s1
InChIKeyNIEWAGFRRQZKOH-KBXCTZIRSA-N
MW531.61 g/mol
LogP5.21
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(1,1-difluoroethyl)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-[(1R)-1-[3-(1,1-difluoroethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464653) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(1,1-difluoroethyl)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-[(1R)-1-[3-(1,1-difluoroethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464653
Molecular FormulaC30H31F2N5O2
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(1,1-difluoroethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(F)(F)c1cccc([C@](C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C30H31F2N5O2/c1-29(39,21-4-3-5-22(16-21)30(2,31)32)20-9-6-18(7-10-20)25-26-27(33)34-14-15-36(26)28(35-25)19-8-11-23-12-13-24(38)37(23)17-19/h3-7,9-10,14-16,19,23,39H,8,11-13,17H2,1-2H3,(H2,33,34)/t19-,23+,29-/m1/s1
InChIKeyNIEWAGFRRQZKOH-KBXCTZIRSA-N
XLogP5.21
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(1,1-difluoroethyl)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-[(1R)-1-[3-(1,1-difluoroethyl)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-[(1R)-1-[3-(1,1-difluoroethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464653) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(1,1-difluoroethyl)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-[(1R)-1-[3-(1,1-difluoroethyl)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-[(1R)-1-[3-(1,1-difluoroethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(F)(F)c1cccc([C@](C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(1,1-difluoroethyl)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 NIEWAGFRRQZKOH-KBXCTZIRSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-29(39,21-4-3-5-22(16-21)30(2,31)32)20-9-6-18(7-10-20)25-26-27(33)34-14-15-36(26)28(35-25)19-8-11-23-12-13-24(38)37(23)17-19/h3-7,9-10,14-16,19,23,39H,8,11-13,17H2,1-2H3,(H2,33,34)/t19-,23+,29-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(1,1-difluoroethyl)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-[(1R)-1-[3-(1,1-difluoroethyl)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 531.61 g/mol, XLogP of 5.21, 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-(1,1-difluoroethyl)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 121464653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).