7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride

C23H22Cl2F6N6O2 — CID 86646920

About 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride

7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride (PubChem CID 86646920) has the molecular formula C23H22Cl2F6N6O2 and a molecular weight of 599.36 g/mol. Its IUPAC name is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride
• PubChem CID: 86646920
• Molecular Formula: C23H22Cl2F6N6O2
• Molecular Weight: 599.36 g/mol
• Exact Mass: 598.11
• IUPAC Name: 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride
• SMILES: Cl.Cl.N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)Nc3ccccn3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C23H20F6N6O2.2ClH/c24-14-10-16(26)15(25)8-12(14)7-13(30)9-19(36)34-5-6-35-17(11-34)20(33-22(35)23(27,28)29)21(37)32-18-3-1-2-4-31-18;;/h1-4,8,10,13H,5-7,9,11,30H2,(H,31,32,37);2*1H/t13-;;/m1../s1
• InChIKey: IQBPPSQPNODFOX-FFXKMJQXSA-N
• XLogP: 4.11
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.36
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride?

The IUPAC name of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride (CID 86646920) is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride.

What is the SMILES notation for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride?

The canonical SMILES for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride is Cl.Cl.N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)Nc3ccccn3)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride?

The InChIKey is IQBPPSQPNODFOX-FFXKMJQXSA-N. The full InChI is InChI=1S/C23H20F6N6O2.2ClH/c24-14-10-16(26)15(25)8-12(14)7-13(30)9-19(36)34-5-6-35-17(11-34)20(33-22(35)23(27,28)29)21(37)32-18-3-1-2-4-31-18;;/h1-4,8,10,13H,5-7,9,11,30H2,(H,31,32,37);2*1H/t13-;;/m1../s1.

What are the key properties of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride?

7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride has a molecular weight of 599.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 86646920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).