2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate

C26H31F6N5O5 — CID 170338843

About 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate

2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 170338843) has the molecular formula C26H31F6N5O5 and a molecular weight of 607.55 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
• PubChem CID: 170338843
• Molecular Formula: C26H31F6N5O5
• Molecular Weight: 607.55 g/mol
• Exact Mass: 607.22
• IUPAC Name: 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
• SMILES: NC(CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OCCOCCN3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H31F6N5O5/c27-18-14-20(29)19(28)12-16(18)11-17(33)13-22(38)36-1-2-37-21(15-36)23(34-25(37)26(30,31)32)24(39)42-10-9-41-8-5-35-3-6-40-7-4-35/h12,14,17H,1-11,13,15,33H2
• InChIKey: BLWMMYFBLNWCIE-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The IUPAC name of 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 170338843) is 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

What is the SMILES notation for 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The canonical SMILES for 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is NC(CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OCCOCCN3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The InChIKey is BLWMMYFBLNWCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N5O5/c27-18-14-20(29)19(28)12-16(18)11-17(33)13-22(38)36-1-2-37-21(15-36)23(34-25(37)26(30,31)32)24(39)42-10-9-41-8-5-35-3-6-40-7-4-35/h12,14,17H,1-11,13,15,33H2.

What are the key properties of 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 607.55 g/mol, XLogP of 2.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 170338843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).