benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate

C29H29BrF3N5O4 — CID 90312111

About benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate

benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 90312111) has the molecular formula C29H29BrF3N5O4 and a molecular weight of 648.48 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate
• PubChem CID: 90312111
• Molecular Formula: C29H29BrF3N5O4
• Molecular Weight: 648.48 g/mol
• Exact Mass: 647.14
• IUPAC Name: benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate
• SMILES: COc1ccc(CNc2nccn3c([C@@H]4CC[C@@H](C(F)(F)F)N(C(=O)OCc5ccccc5)C4)nc(Br)c23)c(OC)c1
• InChI: InChI=1S/C29H29BrF3N5O4/c1-40-21-10-8-19(22(14-21)41-2)15-35-26-24-25(30)36-27(37(24)13-12-34-26)20-9-11-23(29(31,32)33)38(16-20)28(39)42-17-18-6-4-3-5-7-18/h3-8,10,12-14,20,23H,9,11,15-17H2,1-2H3,(H,34,35)/t20-,23+/m1/s1
• InChIKey: MZEVCWFDUQFNQN-OFNKIYASSA-N
• XLogP: 6.57
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.48
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate?

The IUPAC name of benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate (CID 90312111) is benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate?

The canonical SMILES for benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate is COc1ccc(CNc2nccn3c([C@@H]4CC[C@@H](C(F)(F)F)N(C(=O)OCc5ccccc5)C4)nc(Br)c23)c(OC)c1.

What is the InChIKey of benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate?

The InChIKey is MZEVCWFDUQFNQN-OFNKIYASSA-N. The full InChI is InChI=1S/C29H29BrF3N5O4/c1-40-21-10-8-19(22(14-21)41-2)15-35-26-24-25(30)36-27(37(24)13-12-34-26)20-9-11-23(29(31,32)33)38(16-20)28(39)42-17-18-6-4-3-5-7-18/h3-8,10,12-14,20,23H,9,11,15-17H2,1-2H3,(H,34,35)/t20-,23+/m1/s1.

What are the key properties of benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate?

benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 648.48 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90312111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).