(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C38H37BrF3N9O4 — CID 167027569

About (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 167027569) has the molecular formula C38H37BrF3N9O4 and a molecular weight of 820.67 g/mol. Its IUPAC name is (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• PubChem CID: 167027569
• Molecular Formula: C38H37BrF3N9O4
• Molecular Weight: 820.67 g/mol
• Exact Mass: 819.21
• IUPAC Name: (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• SMILES: C[C@H]1Cn2c(c(C(=O)NCc3ccccc3-c3n[nH]c(=O)n3C)n(-c3ccc(N4CC5(CN(C)C5)C4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C38H37BrF3N9O4/c1-22-16-50-30(17-49(22)34(53)23-8-13-29(39)28(14-23)38(40,41)42)31(33(52)43-15-24-6-4-5-7-27(24)32-44-45-35(54)47(32)3)51(36(50)55)26-11-9-25(10-12-26)48-20-37(21-48)18-46(2)19-37/h4-14,22H,15-21H2,1-3H3,(H,43,52)(H,45,54)/t22-/m0/s1
• InChIKey: QZLWWUFNXMBTKX-QFIPXVFZSA-N
• XLogP: 4.24
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	820.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The IUPAC name of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 167027569) is (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-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-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The canonical SMILES for (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is C[C@H]1Cn2c(c(C(=O)NCc3ccccc3-c3n[nH]c(=O)n3C)n(-c3ccc(N4CC5(CN(C)C5)C4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

What is the InChIKey of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The InChIKey is QZLWWUFNXMBTKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C38H37BrF3N9O4/c1-22-16-50-30(17-49(22)34(53)23-8-13-29(39)28(14-23)38(40,41)42)31(33(52)43-15-24-6-4-5-7-27(24)32-44-45-35(54)47(32)3)51(36(50)55)26-11-9-25(10-12-26)48-20-37(21-48)18-46(2)19-37/h4-14,22H,15-21H2,1-3H3,(H,43,52)(H,45,54)/t22-/m0/s1.

What are the key properties of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 820.67 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-N-[[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 167027569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).