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

C31H31F2N5O2 — CID 121456519

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-[3-(2,2-difluorocyclopropyl)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(C2CC2(F)F)c1
InChIInChI=1S/C31H31F2N5O2/c1-30(40,22-4-2-3-19(15-22)24-16-31(24,32)33)21-8-5-18(6-9-21)26-27-28(34)35-13-14-37(27)29(36-26)20-7-10-23-11-12-25(39)38(23)17-20/h2-6,8-9,13-15,20,23-24,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,24?,30?/m1/s1
InChIKeyYAMHKCNOTYUWFV-VJULUJKFSA-N
MW543.62 g/mol
LogP5.23
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[1-[3-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121456519) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121456519
Molecular FormulaC31H31F2N5O2
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-[3-(2,2-difluorocyclopropyl)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(C2CC2(F)F)c1
InChIInChI=1S/C31H31F2N5O2/c1-30(40,22-4-2-3-19(15-22)24-16-31(24,32)33)21-8-5-18(6-9-21)26-27-28(34)35-13-14-37(27)29(36-26)20-7-10-23-11-12-25(39)38(23)17-20/h2-6,8-9,13-15,20,23-24,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,24?,30?/m1/s1
InChIKeyYAMHKCNOTYUWFV-VJULUJKFSA-N
XLogP5.23
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-[3-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121456519) is (6R,8aS)-6-[8-amino-1-[4-[1-[3-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)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(C2CC2(F)F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(2,2-difluorocyclopropyl)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 YAMHKCNOTYUWFV-VJULUJKFSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-30(40,22-4-2-3-19(15-22)24-16-31(24,32)33)21-8-5-18(6-9-21)26-27-28(34)35-13-14-37(27)29(36-26)20-7-10-23-11-12-25(39)38(23)17-20/h2-6,8-9,13-15,20,23-24,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,24?,30?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-[3-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)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 543.62 g/mol, XLogP of 5.23, 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-(2,2-difluorocyclopropyl)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 121456519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).