(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one

C31H31F2N5O2 — CID 121464662

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one
SMILESC[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@@H]4N(C3)C(=O)CC43CC3)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1
InChIInChI=1S/C31H31F2N5O2/c1-30(40,22-4-2-3-19(15-22)27(32)33)21-8-5-18(6-9-21)25-26-28(34)35-13-14-37(26)29(36-25)20-7-10-23-31(11-12-31)16-24(39)38(23)17-20/h2-6,8-9,13-15,20,23,27,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,30-/m1/s1
InChIKeyRBQYJCHJODTPSI-DRPLDCNYSA-N
MW543.62 g/mol
LogP5.43
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one

(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one (PubChem CID 121464662) 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-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one
PubChem CID121464662
Molecular FormulaC31H31F2N5O2
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one
SMILESC[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@@H]4N(C3)C(=O)CC43CC3)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1
InChIInChI=1S/C31H31F2N5O2/c1-30(40,22-4-2-3-19(15-22)27(32)33)21-8-5-18(6-9-21)25-26-28(34)35-13-14-37(26)29(36-25)20-7-10-23-31(11-12-31)16-24(39)38(23)17-20/h2-6,8-9,13-15,20,23,27,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,30-/m1/s1
InChIKeyRBQYJCHJODTPSI-DRPLDCNYSA-N
XLogP5.43
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 ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-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-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one?
The IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one (CID 121464662) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one.
What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one?
The canonical SMILES for (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one is C[C@@](O)(c1ccc(-c2nc([C@@H]3CC[C@@H]4N(C3)C(=O)CC43CC3)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one?
The InChIKey is RBQYJCHJODTPSI-DRPLDCNYSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-30(40,22-4-2-3-19(15-22)27(32)33)21-8-5-18(6-9-21)25-26-28(34)35-13-14-37(26)29(36-25)20-7-10-23-31(11-12-31)16-24(39)38(23)17-20/h2-6,8-9,13-15,20,23,27,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,30-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one?
(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one has a molecular weight of 543.62 g/mol, XLogP of 5.43, 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-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one is sourced from PubChem (CID 121464662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).