1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone

C31H34F3N5O2 — CID 121464684

IUPAC1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2nc(-c3ccc([C@](C)(O)c4cccc(C(C)(C)C(F)(F)F)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C31H34F3N5O2/c1-19(40)38-15-6-7-21(18-38)28-37-25(26-27(35)36-14-16-39(26)28)20-10-12-22(13-11-20)30(4,41)24-9-5-8-23(17-24)29(2,3)31(32,33)34/h5,8-14,16-17,21,41H,6-7,15,18H2,1-4H3,(H2,35,36)/t21-,30+/m1/s1
InChIKeyTVKDFLBDSGUICD-DFXYEROKSA-N
MW565.64 g/mol
LogP5.80
Rot. Bonds5

About 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone

1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone (PubChem CID 121464684) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
PubChem CID121464684
Molecular FormulaC31H34F3N5O2
Molecular Weight565.64 g/mol
Exact Mass565.27
IUPAC Name1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2nc(-c3ccc([C@](C)(O)c4cccc(C(C)(C)C(F)(F)F)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C31H34F3N5O2/c1-19(40)38-15-6-7-21(18-38)28-37-25(26-27(35)36-14-16-39(26)28)20-10-12-22(13-11-20)30(4,41)24-9-5-8-23(17-24)29(2,3)31(32,33)34/h5,8-14,16-17,21,41H,6-7,15,18H2,1-4H3,(H2,35,36)/t21-,30+/m1/s1
InChIKeyTVKDFLBDSGUICD-DFXYEROKSA-N
XLogP5.80
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone (CID 121464684) is 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](c2nc(-c3ccc([C@](C)(O)c4cccc(C(C)(C)C(F)(F)F)c4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is TVKDFLBDSGUICD-DFXYEROKSA-N. The full InChI is InChI=1S/C31H34F3N5O2/c1-19(40)38-15-6-7-21(18-38)28-37-25(26-27(35)36-14-16-39(26)28)20-10-12-22(13-11-20)30(4,41)24-9-5-8-23(17-24)29(2,3)31(32,33)34/h5,8-14,16-17,21,41H,6-7,15,18H2,1-4H3,(H2,35,36)/t21-,30+/m1/s1.
What are the key properties of 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 565.64 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121464684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).