benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate

C34H32F3N7O4 — CID 90303860

About benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate

benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 90303860) has the molecular formula C34H32F3N7O4 and a molecular weight of 659.67 g/mol. Its IUPAC name is benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
• PubChem CID: 90303860
• Molecular Formula: C34H32F3N7O4
• Molecular Weight: 659.67 g/mol
• Exact Mass: 659.25
• IUPAC Name: benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
• SMILES: COCC1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H32F3N7O4/c1-47-20-26-12-11-24(18-44(26)33(46)48-19-21-5-3-2-4-6-21)31-42-28(29-30(38)40-15-16-43(29)31)22-7-9-23(10-8-22)32(45)41-27-17-25(13-14-39-27)34(35,36)37/h2-10,13-17,24,26H,11-12,18-20H2,1H3,(H2,38,40)(H,39,41,45)
• InChIKey: OOSORKFMLZYQAC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 136.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?

The IUPAC name of benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate (CID 90303860) is benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?

The canonical SMILES for benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate is COCC1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?

The InChIKey is OOSORKFMLZYQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O4/c1-47-20-26-12-11-24(18-44(26)33(46)48-19-21-5-3-2-4-6-21)31-42-28(29-30(38)40-15-16-43(29)31)22-7-9-23(10-8-22)32(45)41-27-17-25(13-14-39-27)34(35,36)37/h2-10,13-17,24,26H,11-12,18-20H2,1H3,(H2,38,40)(H,39,41,45).

What are the key properties of benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?

benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 659.67 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90303860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).