(3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one

C56H71F11N12O4 — CID 143047086

IUPAC(3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one
SMILESC=C(/N=C1\CN(C(=O)CC)CCN1C)C(F)(F)C(F)(F)F.CC.CC.CCc1nnc2n1CCN(C(=O)C[C@H](N)CC1=CCC=CC=C1F)C2.O=C(CNCc1ccc(F)c(F)c1)N1CCn2cc(-c3ccc(OC(F)(F)F)cc3)nc2C1
InChIInChI=1S/C22H19F5N4O2.C18H24FN5O.C12H16F5N3O.2C2H6/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;1-2-16-21-22-17-12-23(8-9-24(16)17)18(25)11-14(20)10-13-6-4-3-5-7-15(13)19;1-4-10(21)20-6-5-19(3)9(7-20)18-8(2)11(13,14)12(15,16)17;2*1-2/h1-6,9,12,28H,7-8,10-11,13H2;3,5-7,14H,2,4,8-12,20H2,1H3;2,4-7H2,1,3H3;2*1-2H3/b;;18-9+;;/t;14-;;;/m.1.../s1
InChIKeyFFWHJONLGBBMHU-IXNRJWEQSA-N
MW1185.24 g/mol
LogP10.22
Rot. Bonds14

About (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one (PubChem CID 143047086) has the molecular formula C56H71F11N12O4 and a molecular weight of 1185.24 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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one
PubChem CID143047086
Molecular FormulaC56H71F11N12O4
Molecular Weight1185.24 g/mol
Exact Mass1184.55
IUPAC Name(3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one
SMILESC=C(/N=C1\CN(C(=O)CC)CCN1C)C(F)(F)C(F)(F)F.CC.CC.CCc1nnc2n1CCN(C(=O)C[C@H](N)CC1=CCC=CC=C1F)C2.O=C(CNCc1ccc(F)c(F)c1)N1CCn2cc(-c3ccc(OC(F)(F)F)cc3)nc2C1
InChIInChI=1S/C22H19F5N4O2.C18H24FN5O.C12H16F5N3O.2C2H6/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;1-2-16-21-22-17-12-23(8-9-24(16)17)18(25)11-14(20)10-13-6-4-3-5-7-15(13)19;1-4-10(21)20-6-5-19(3)9(7-20)18-8(2)11(13,14)12(15,16)17;2*1-2/h1-6,9,12,28H,7-8,10-11,13H2;3,5-7,14H,2,4,8-12,20H2,1H3;2,4-7H2,1,3H3;2*1-2H3/b;;18-9+;;/t;14-;;;/m.1.../s1
InChIKeyFFWHJONLGBBMHU-IXNRJWEQSA-N
XLogP10.22
TPSA172.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.24
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one with MolForge

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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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one (CID 143047086) is (3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one is C=C(/N=C1\CN(C(=O)CC)CCN1C)C(F)(F)C(F)(F)F.CC.CC.CCc1nnc2n1CCN(C(=O)C[C@H](N)CC1=CCC=CC=C1F)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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one?
The InChIKey is FFWHJONLGBBMHU-IXNRJWEQSA-N. The full InChI is InChI=1S/C22H19F5N4O2.C18H24FN5O.C12H16F5N3O.2C2H6/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;1-2-16-21-22-17-12-23(8-9-24(16)17)18(25)11-14(20)10-13-6-4-3-5-7-15(13)19;1-4-10(21)20-6-5-19(3)9(7-20)18-8(2)11(13,14)12(15,16)17;2*1-2/h1-6,9,12,28H,7-8,10-11,13H2;3,5-7,14H,2,4,8-12,20H2,1H3;2,4-7H2,1,3H3;2*1-2H3/b;;18-9+;;/t;14-;;;/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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one has a molecular weight of 1185.24 g/mol, XLogP of 10.22, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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-(7-fluorocyclohepta-1,4,6-trien-1-yl)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-[4-methyl-3-(3,3,4,4,4-pentafluorobut-1-en-2-ylimino)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 143047086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).