(3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one

C22H25BrF6N4O3 — CID 143807638

About (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 143807638) has the molecular formula C22H25BrF6N4O3 and a molecular weight of 587.36 g/mol. Its IUPAC name is (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 143807638
• Molecular Formula: C22H25BrF6N4O3
• Molecular Weight: 587.36 g/mol
• Exact Mass: 586.10
• IUPAC Name: (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: CC(C)(C)OC(O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(Br)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H25BrF6N4O3/c1-21(2,3)36-20(35)30-12(6-11-7-14(25)15(26)9-13(11)24)8-17(34)32-4-5-33-16(10-32)18(23)31-19(33)22(27,28)29/h7,9,12,20,30,35H,4-6,8,10H2,1-3H3/t12-,20?/m1/s1
• InChIKey: HCRMRJVYLJCIOO-ZRIYNBNISA-N
• XLogP: 4.11
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.36
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 143807638) is (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one is CC(C)(C)OC(O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(Br)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is HCRMRJVYLJCIOO-ZRIYNBNISA-N. The full InChI is InChI=1S/C22H25BrF6N4O3/c1-21(2,3)36-20(35)30-12(6-11-7-14(25)15(26)9-13(11)24)8-17(34)32-4-5-33-16(10-32)18(23)31-19(33)22(27,28)29/h7,9,12,20,30,35H,4-6,8,10H2,1-3H3/t12-,20?/m1/s1.

What are the key properties of (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one?

(3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 587.36 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 143807638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).