3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C22H23F6N5O2 — CID 74947083

About 3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 74947083) has the molecular formula C22H23F6N5O2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 74947083
• Molecular Formula: C22H23F6N5O2
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.18
• IUPAC Name: 3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: NC(CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)N3CCCC3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H23F6N5O2/c23-14-10-16(25)15(24)8-12(14)7-13(29)9-18(34)32-5-6-33-17(11-32)19(30-21(33)22(26,27)28)20(35)31-3-1-2-4-31/h8,10,13H,1-7,9,11,29H2
• InChIKey: FQLCWZUYPLFITO-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 74947083) is 3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

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

The canonical SMILES for 3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is NC(CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)N3CCCC3)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is FQLCWZUYPLFITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5O2/c23-14-10-16(25)15(24)8-12(14)7-13(29)9-18(34)32-5-6-33-17(11-32)19(30-21(33)22(26,27)28)20(35)31-3-1-2-4-31/h8,10,13H,1-7,9,11,29H2.

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

3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 503.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 74947083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).