(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C36H32BrF3N6O4 — CID 167027482

About (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 167027482) has the molecular formula C36H32BrF3N6O4 and a molecular weight of 749.59 g/mol. Its IUPAC name is (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• PubChem CID: 167027482
• Molecular Formula: C36H32BrF3N6O4
• Molecular Weight: 749.59 g/mol
• Exact Mass: 748.16
• IUPAC Name: (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• SMILES: CCCOc1ccc(-n2c(C(=O)NCc3ccccc3-c3ncccn3)c3n(c2=O)C[C@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
• InChI: InChI=1S/C36H32BrF3N6O4/c1-3-17-50-26-12-10-25(11-13-26)46-31(33(47)43-19-24-7-4-5-8-27(24)32-41-15-6-16-42-32)30-21-44(22(2)20-45(30)35(46)49)34(48)23-9-14-29(37)28(18-23)36(38,39)40/h4-16,18,22H,3,17,19-21H2,1-2H3,(H,43,47)/t22-/m0/s1
• InChIKey: QRBUBRLWZZIQQU-QFIPXVFZSA-N
• XLogP: 6.64
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.59
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The IUPAC name of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 167027482) is (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

What is the SMILES notation for (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The canonical SMILES for (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is CCCOc1ccc(-n2c(C(=O)NCc3ccccc3-c3ncccn3)c3n(c2=O)C[C@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1.

What is the InChIKey of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The InChIKey is QRBUBRLWZZIQQU-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H32BrF3N6O4/c1-3-17-50-26-12-10-25(11-13-26)46-31(33(47)43-19-24-7-4-5-8-27(24)32-41-15-6-16-42-32)30-21-44(22(2)20-45(30)35(46)49)34(48)23-9-14-29(37)28(18-23)36(38,39)40/h4-16,18,22H,3,17,19-21H2,1-2H3,(H,43,47)/t22-/m0/s1.

What are the key properties of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 749.59 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-2-(4-propoxyphenyl)-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 167027482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).