(3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

C52H59F11N12O4 — CID 143048702

About (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

(3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 143048702) has the molecular formula C52H59F11N12O4 and a molecular weight of 1125.10 g/mol. Its IUPAC name is (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• PubChem CID: 143048702
• Molecular Formula: C52H59F11N12O4
• Molecular Weight: 1125.10 g/mol
• Exact Mass: 1124.46
• IUPAC Name: (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• SMILES: CC.CCC(=O)N1CCn2cc(C(F)(F)C(F)(F)F)nc2C1.CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccccc1F)C2.O=C(CNCc1ccc(F)c(F)c1)N1CCn2cc(-c3ccc(OC(F)(F)F)cc3)nc2C1
• InChI: InChI=1S/C22H19F5N4O2.C17H22FN5O.C11H12F5N3O.C2H6/c23-17-6-1-14(9-18(17)24)10-28-11-21(32)31-8-7-30-12-19(29-20(30)13-31)15-2-4-16(5-3-15)33-22(25,26)27;1-2-15-20-21-16-11-22(7-8-23(15)16)17(24)10-13(19)9-12-5-3-4-6-14(12)18;1-2-9(20)19-4-3-18-5-7(17-8(18)6-19)10(12,13)11(14,15)16;1-2/h1-6,9,12,28H,7-8,10-11,13H2;3-6,13H,2,7-11,19H2,1H3;5H,2-4,6H2,1H3;1-2H3/t;13-;;/m.1../s1
• InChIKey: DJESAWQRWGQAJP-DHGFTJAXSA-N
• XLogP: 8.46
• TPSA: 174.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.10
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The IUPAC name of (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 143048702) is (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The canonical SMILES for (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is CC.CCC(=O)N1CCn2cc(C(F)(F)C(F)(F)F)nc2C1.CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccccc1F)C2.O=C(CNCc1ccc(F)c(F)c1)N1CCn2cc(-c3ccc(OC(F)(F)F)cc3)nc2C1.

What is the InChIKey of (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The InChIKey is DJESAWQRWGQAJP-DHGFTJAXSA-N. The full InChI is InChI=1S/C22H19F5N4O2.C17H22FN5O.C11H12F5N3O.C2H6/c23-17-6-1-14(9-18(17)24)10-28-11-21(32)31-8-7-30-12-19(29-20(30)13-31)15-2-4-16(5-3-15)33-22(25,26)27;1-2-15-20-21-16-11-22(7-8-23(15)16)17(24)10-13(19)9-12-5-3-4-6-14(12)18;1-2-9(20)19-4-3-18-5-7(17-8(18)6-19)10(12,13)11(14,15)16;1-2/h1-6,9,12,28H,7-8,10-11,13H2;3-6,13H,2,7-11,19H2,1H3;5H,2-4,6H2,1H3;1-2H3/t;13-;;/m.1../s1.

What are the key properties of (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

(3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 1125.10 g/mol, XLogP of 8.46, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 143048702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).