2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine

C143H163F8N39O21S7 — CID 157161214

IUPAC2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
SMILESC.C=S1(=O)C2CN(C(C)=O)C[C@]2(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N1C.C=S1(=O)C2CN(c3nc(C)c(F)c(OC)n3)C[C@]2(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N1C.CCc1nc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F.COc1cccc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)n1.COc1nc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(C2CC2)c1F.COc1nc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F.Cc1cccc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)c1
InChIInChI=1S/C26H26F3N7O3S.C22H23F2N5O3S.C20H23FN6O3S.C19H23FN6O3S.C19H22N4O2S.C18H21FN6O4S.C18H21N5O3S.CH4/c1-14-22(29)23(39-3)33-25(32-14)36-12-21-26(13-36,34-24(30)35(2)40(21,4)38)17-9-15(5-7-18(17)28)10-20(37)19-8-6-16(27)11-31-19;1-13(30)29-11-20-22(12-29,27-21(25)28(2)33(20,3)32)16-8-14(4-6-17(16)24)9-19(31)18-7-5-15(23)10-26-18;1-26-18(22)25-20(13-6-4-3-5-7-13)11-27(10-14(20)31(26,28)29)19-23-16(12-8-9-12)15(21)17(24-19)30-2;1-4-13-15(20)16(29-3)23-18(22-13)26-10-14-19(11-26,12-8-6-5-7-9-12)24-17(21)25(2)30(14,27)28;1-14-7-6-10-16(11-14)23-12-17-19(13-23,15-8-4-3-5-9-15)21-18(20)22(2)26(17,24)25;1-24-16(20)23-18(11-7-5-4-6-8-11)10-25(9-12(18)30(24,26)27)17-21-14(28-2)13(19)15(22-17)29-3;1-22-17(19)21-18(13-7-4-3-5-8-13)12-23(11-14(18)27(22,24)25)15-9-6-10-16(20-15)26-2;/h5-9,11,21H,4,10,12-13H2,1-3H3,(H2,30,34);4-8,10,20H,3,9,11-12H2,1-2H3,(H2,25,27);3-7,12,14H,8-11H2,1-2H3,(H2,22,25);5-9,14H,4,10-11H2,1-3H3,(H2,21,24);3-11,17H,12-13H2,1-2H3,(H2,20,21);4-8,12H,9-10H2,1-3H3,(H2,20,23);3-10,14H,11-12H2,1-2H3,(H2,19,21);1H4/t21?,26-,40?;20?,22-,33?;;;;;;/m11....../s1
InChIKeyAMJYRCFFSYNTQG-XHPAJUQLSA-N
MW3140.58 g/mol
LogP8.52
Rot. Bonds27

About 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine

2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine (PubChem CID 157161214) has the molecular formula C143H163F8N39O21S7 and a molecular weight of 3140.58 g/mol. Its IUPAC name is 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
PubChem CID157161214
Molecular FormulaC143H163F8N39O21S7
Molecular Weight3140.58 g/mol
Exact Mass3138.08
IUPAC Name2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
SMILESC.C=S1(=O)C2CN(C(C)=O)C[C@]2(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N1C.C=S1(=O)C2CN(c3nc(C)c(F)c(OC)n3)C[C@]2(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N1C.CCc1nc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F.COc1cccc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)n1.COc1nc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(C2CC2)c1F.COc1nc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F.Cc1cccc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)c1
InChIInChI=1S/C26H26F3N7O3S.C22H23F2N5O3S.C20H23FN6O3S.C19H23FN6O3S.C19H22N4O2S.C18H21FN6O4S.C18H21N5O3S.CH4/c1-14-22(29)23(39-3)33-25(32-14)36-12-21-26(13-36,34-24(30)35(2)40(21,4)38)17-9-15(5-7-18(17)28)10-20(37)19-8-6-16(27)11-31-19;1-13(30)29-11-20-22(12-29,27-21(25)28(2)33(20,3)32)16-8-14(4-6-17(16)24)9-19(31)18-7-5-15(23)10-26-18;1-26-18(22)25-20(13-6-4-3-5-7-13)11-27(10-14(20)31(26,28)29)19-23-16(12-8-9-12)15(21)17(24-19)30-2;1-4-13-15(20)16(29-3)23-18(22-13)26-10-14-19(11-26,12-8-6-5-7-9-12)24-17(21)25(2)30(14,27)28;1-14-7-6-10-16(11-14)23-12-17-19(13-23,15-8-4-3-5-9-15)21-18(20)22(2)26(17,24)25;1-24-16(20)23-18(11-7-5-4-6-8-11)10-25(9-12(18)30(24,26)27)17-21-14(28-2)13(19)15(22-17)29-3;1-22-17(19)21-18(13-7-4-3-5-8-13)12-23(11-14(18)27(22,24)25)15-9-6-10-16(20-15)26-2;/h5-9,11,21H,4,10,12-13H2,1-3H3,(H2,30,34);4-8,10,20H,3,9,11-12H2,1-2H3,(H2,25,27);3-7,12,14H,8-11H2,1-2H3,(H2,22,25);5-9,14H,4,10-11H2,1-3H3,(H2,21,24);3-11,17H,12-13H2,1-2H3,(H2,20,21);4-8,12H,9-10H2,1-3H3,(H2,20,23);3-10,14H,11-12H2,1-2H3,(H2,19,21);1H4/t21?,26-,40?;20?,22-,33?;;;;;;/m11....../s1
InChIKeyAMJYRCFFSYNTQG-XHPAJUQLSA-N
XLogP8.52
TPSA767.24 Ų
H-Bond Donors7
H-Bond Acceptors52
Rotatable Bonds27
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003140.58
LogP ≤ 58.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine (CID 157161214) is 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine is C.C=S1(=O)C2CN(C(C)=O)C[C@]2(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N1C.C=S1(=O)C2CN(c3nc(C)c(F)c(OC)n3)C[C@]2(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N1C.CCc1nc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F.COc1cccc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)n1.COc1nc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(C2CC2)c1F.COc1nc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F.Cc1cccc(N2CC3C(c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)c1.
What is the InChIKey of 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
The InChIKey is AMJYRCFFSYNTQG-XHPAJUQLSA-N. The full InChI is InChI=1S/C26H26F3N7O3S.C22H23F2N5O3S.C20H23FN6O3S.C19H23FN6O3S.C19H22N4O2S.C18H21FN6O4S.C18H21N5O3S.CH4/c1-14-22(29)23(39-3)33-25(32-14)36-12-21-26(13-36,34-24(30)35(2)40(21,4)38)17-9-15(5-7-18(17)28)10-20(37)19-8-6-16(27)11-31-19;1-13(30)29-11-20-22(12-29,27-21(25)28(2)33(20,3)32)16-8-14(4-6-17(16)24)9-19(31)18-7-5-15(23)10-26-18;1-26-18(22)25-20(13-6-4-3-5-7-13)11-27(10-14(20)31(26,28)29)19-23-16(12-8-9-12)15(21)17(24-19)30-2;1-4-13-15(20)16(29-3)23-18(22-13)26-10-14-19(11-26,12-8-6-5-7-9-12)24-17(21)25(2)30(14,27)28;1-14-7-6-10-16(11-14)23-12-17-19(13-23,15-8-4-3-5-9-15)21-18(20)22(2)26(17,24)25;1-24-16(20)23-18(11-7-5-4-6-8-11)10-25(9-12(18)30(24,26)27)17-21-14(28-2)13(19)15(22-17)29-3;1-22-17(19)21-18(13-7-4-3-5-8-13)12-23(11-14(18)27(22,24)25)15-9-6-10-16(20-15)26-2;/h5-9,11,21H,4,10,12-13H2,1-3H3,(H2,30,34);4-8,10,20H,3,9,11-12H2,1-2H3,(H2,25,27);3-7,12,14H,8-11H2,1-2H3,(H2,22,25);5-9,14H,4,10-11H2,1-3H3,(H2,21,24);3-11,17H,12-13H2,1-2H3,(H2,20,21);4-8,12H,9-10H2,1-3H3,(H2,20,23);3-10,14H,11-12H2,1-2H3,(H2,19,21);1H4/t21?,26-,40?;20?,22-,33?;;;;;;/m11....../s1.
What are the key properties of 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine has a molecular weight of 3140.58 g/mol, XLogP of 8.52, 27 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4aS)-6-acetyl-3-amino-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(4aS)-3-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1-methylidene-1-oxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;6-(4-cyclopropyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(4-ethyl-5-fluoro-6-methoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;6-(5-fluoro-4,6-dimethoxypyrimidin-2-yl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;methane;6-(6-methoxy-2-pyridinyl)-2-methyl-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine;2-methyl-6-(3-methylphenyl)-1,1-dioxo-4a-phenyl-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 157161214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).