tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate

C28H30FN5O3 — CID 141476407

About tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 141476407) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
• PubChem CID: 141476407
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cc3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C28H30FN5O3/c1-28(2,3)37-27(35)33-15-4-5-22(33)26-32-23(24-25(30)31-14-16-34(24)26)19-8-12-21(13-9-19)36-17-18-6-10-20(29)11-7-18/h6-14,16,22H,4-5,15,17H2,1-3H3,(H2,30,31)/t22-/m0/s1
• InChIKey: GAJHAJAEJFZALY-QFIPXVFZSA-N
• XLogP: 5.77
• TPSA: 94.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate (CID 141476407) is tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cc3)cc2)c2c(N)nccn12.

What is the InChIKey of tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate?

The InChIKey is GAJHAJAEJFZALY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-28(2,3)37-27(35)33-15-4-5-22(33)26-32-23(24-25(30)31-14-16-34(24)26)19-8-12-21(13-9-19)36-17-18-6-10-20(29)11-7-18/h6-14,16,22H,4-5,15,17H2,1-3H3,(H2,30,31)/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 141476407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).