4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

C172H158F24N62O14S — CID 160672957

IUPAC4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCCN1C(=O)CN(CCOCCN(C(=O)C2(C)CC(C)=NN2)c2ccc(C#N)c(C)c2)c2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCOCCCCC1=N/C(=N\c3ccc(C#N)c(C(F)(F)F)c3)C3(C)CC(C(F)(F)F)=NN13)C(=O)CN2.[C-]#[N+]c1c(OCCCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)cc(N2C(=O)C3CC(C(F)(F)F)=NN3C2=O)cc1C(F)(F)F.[C-]#[N+]c1c(OCCCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)cc(N2C(=O)C3CC(C(F)(F)F)=NN3S2=O)cc1C(F)(F)F.[C-]#[N+]c1ccc(/N=C2\N=C(CCCCCCCN3C(=O)CNc4ncc(-c5ccc(-c6ncn[nH]6)nc5C)nc43)N3N=C(C(F)(F)F)CC23C)cc1C(F)(F)F
InChIInChI=1S/C36H33F6N13O.C35H31F6N13O2.C34H28F6N12O4.C34H38N12O3.C33H28F6N12O4S/c1-20-22(11-13-25(48-20)30-46-19-47-52-30)26-17-44-31-32(50-26)54(29(56)18-45-31)14-8-6-4-5-7-9-28-51-33(34(2)16-27(36(40,41)42)53-55(28)34)49-21-10-12-24(43-3)23(15-21)35(37,38)39;1-19-22(8-9-24(47-19)29-45-18-46-51-29)25-16-43-30-31(49-25)53(28(55)17-44-30)10-12-56-11-4-3-5-27-50-32(33(2)14-26(35(39,40)41)52-54(27)33)48-21-7-6-20(15-42)23(13-21)34(36,37)38;1-4-50-26(53)15-49(29-30(50)46-22(14-42-29)19-7-8-21(45-17(19)2)28-43-16-44-47-28)9-5-6-10-56-24-12-18(11-20(27(24)41-3)33(35,36)37)51-31(54)23-13-25(34(38,39)40)48-52(23)32(51)55;1-6-45-29(47)19-44(31-32(45)40-28(18-36-31)26-9-10-27(39-23(26)4)30-37-20-38-42-30)11-13-49-14-12-46(25-8-7-24(17-35)21(2)15-25)33(48)34(5)16-22(3)41-43-34;1-4-49-26(52)15-48(29-30(49)45-22(14-41-29)19-7-8-21(44-17(19)2)28-42-16-43-46-28)9-5-6-10-55-24-12-18(11-20(27(24)40-3)32(34,35)36)50-31(53)23-13-25(33(37,38)39)47-51(23)56(50)54/h10-13,15,17,19H,4-9,14,16,18H2,1-2H3,(H,44,45)(H,46,47,52);6-9,13,16,18H,3-5,10-12,14,17H2,1-2H3,(H,43,44)(H,45,46,51);7-8,11-12,14,16,23H,4-6,9-10,13,15H2,1-2H3,(H,43,44,47);7-10,15,18,20,43H,6,11-14,16,19H2,1-5H3,(H,37,38,42);7-8,11-12,14,16,23H,4-6,9-10,13,15H2,1-2H3,(H,42,43,46)/b49-33-;48-32-;;;
InChIKeyRNDZCEJNHWENCN-GPBKYULNSA-N
MW3805.59 g/mol
LogP27.83
Rot. Bonds53

About 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 160672957) has the molecular formula C172H158F24N62O14S and a molecular weight of 3805.59 g/mol. Its IUPAC name is 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID160672957
Molecular FormulaC172H158F24N62O14S
Molecular Weight3805.59 g/mol
Exact Mass3803.29
IUPAC Name4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCCN1C(=O)CN(CCOCCN(C(=O)C2(C)CC(C)=NN2)c2ccc(C#N)c(C)c2)c2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCOCCCCC1=N/C(=N\c3ccc(C#N)c(C(F)(F)F)c3)C3(C)CC(C(F)(F)F)=NN13)C(=O)CN2.[C-]#[N+]c1c(OCCCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)cc(N2C(=O)C3CC(C(F)(F)F)=NN3C2=O)cc1C(F)(F)F.[C-]#[N+]c1c(OCCCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)cc(N2C(=O)C3CC(C(F)(F)F)=NN3S2=O)cc1C(F)(F)F.[C-]#[N+]c1ccc(/N=C2\N=C(CCCCCCCN3C(=O)CNc4ncc(-c5ccc(-c6ncn[nH]6)nc5C)nc43)N3N=C(C(F)(F)F)CC23C)cc1C(F)(F)F
InChIInChI=1S/C36H33F6N13O.C35H31F6N13O2.C34H28F6N12O4.C34H38N12O3.C33H28F6N12O4S/c1-20-22(11-13-25(48-20)30-46-19-47-52-30)26-17-44-31-32(50-26)54(29(56)18-45-31)14-8-6-4-5-7-9-28-51-33(34(2)16-27(36(40,41)42)53-55(28)34)49-21-10-12-24(43-3)23(15-21)35(37,38)39;1-19-22(8-9-24(47-19)29-45-18-46-51-29)25-16-43-30-31(49-25)53(28(55)17-44-30)10-12-56-11-4-3-5-27-50-32(33(2)14-26(35(39,40)41)52-54(27)33)48-21-7-6-20(15-42)23(13-21)34(36,37)38;1-4-50-26(53)15-49(29-30(50)46-22(14-42-29)19-7-8-21(45-17(19)2)28-43-16-44-47-28)9-5-6-10-56-24-12-18(11-20(27(24)41-3)33(35,36)37)51-31(54)23-13-25(34(38,39)40)48-52(23)32(51)55;1-6-45-29(47)19-44(31-32(45)40-28(18-36-31)26-9-10-27(39-23(26)4)30-37-20-38-42-30)11-13-49-14-12-46(25-8-7-24(17-35)21(2)15-25)33(48)34(5)16-22(3)41-43-34;1-4-49-26(52)15-48(29-30(49)45-22(14-41-29)19-7-8-21(44-17(19)2)28-42-16-43-46-28)9-5-6-10-55-24-12-18(11-20(27(24)40-3)32(34,35)36)50-31(53)23-13-25(33(37,38)39)47-51(23)56(50)54/h10-13,15,17,19H,4-9,14,16,18H2,1-2H3,(H,44,45)(H,46,47,52);6-9,13,16,18H,3-5,10-12,14,17H2,1-2H3,(H,43,44)(H,45,46,51);7-8,11-12,14,16,23H,4-6,9-10,13,15H2,1-2H3,(H,43,44,47);7-10,15,18,20,43H,6,11-14,16,19H2,1-5H3,(H,37,38,42);7-8,11-12,14,16,23H,4-6,9-10,13,15H2,1-2H3,(H,42,43,46)/b49-33-;48-32-;;;
InChIKeyRNDZCEJNHWENCN-GPBKYULNSA-N
XLogP27.83
TPSA865.41 Ų
H-Bond Donors8
H-Bond Acceptors56
Rotatable Bonds53
Heavy Atoms273
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003805.59
LogP ≤ 527.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1056

Analyze 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one with MolForge

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What is the IUPAC name of 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (CID 160672957) is 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is CCN1C(=O)CN(CCOCCN(C(=O)C2(C)CC(C)=NN2)c2ccc(C#N)c(C)c2)c2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCOCCCCC1=N/C(=N\c3ccc(C#N)c(C(F)(F)F)c3)C3(C)CC(C(F)(F)F)=NN13)C(=O)CN2.[C-]#[N+]c1c(OCCCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)cc(N2C(=O)C3CC(C(F)(F)F)=NN3C2=O)cc1C(F)(F)F.[C-]#[N+]c1c(OCCCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)cc(N2C(=O)C3CC(C(F)(F)F)=NN3S2=O)cc1C(F)(F)F.[C-]#[N+]c1ccc(/N=C2\N=C(CCCCCCCN3C(=O)CNc4ncc(-c5ccc(-c6ncn[nH]6)nc5C)nc43)N3N=C(C(F)(F)F)CC23C)cc1C(F)(F)F.
What is the InChIKey of 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The InChIKey is RNDZCEJNHWENCN-GPBKYULNSA-N. The full InChI is InChI=1S/C36H33F6N13O.C35H31F6N13O2.C34H28F6N12O4.C34H38N12O3.C33H28F6N12O4S/c1-20-22(11-13-25(48-20)30-46-19-47-52-30)26-17-44-31-32(50-26)54(29(56)18-45-31)14-8-6-4-5-7-9-28-51-33(34(2)16-27(36(40,41)42)53-55(28)34)49-21-10-12-24(43-3)23(15-21)35(37,38)39;1-19-22(8-9-24(47-19)29-45-18-46-51-29)25-16-43-30-31(49-25)53(28(55)17-44-30)10-12-56-11-4-3-5-27-50-32(33(2)14-26(35(39,40)41)52-54(27)33)48-21-7-6-20(15-42)23(13-21)34(36,37)38;1-4-50-26(53)15-49(29-30(50)46-22(14-42-29)19-7-8-21(45-17(19)2)28-43-16-44-47-28)9-5-6-10-56-24-12-18(11-20(27(24)41-3)33(35,36)37)51-31(54)23-13-25(34(38,39)40)48-52(23)32(51)55;1-6-45-29(47)19-44(31-32(45)40-28(18-36-31)26-9-10-27(39-23(26)4)30-37-20-38-42-30)11-13-49-14-12-46(25-8-7-24(17-35)21(2)15-25)33(48)34(5)16-22(3)41-43-34;1-4-49-26(52)15-48(29-30(49)45-22(14-41-29)19-7-8-21(44-17(19)2)28-42-16-43-46-28)9-5-6-10-55-24-12-18(11-20(27(24)40-3)32(34,35)36)50-31(53)23-13-25(33(37,38)39)47-51(23)56(50)54/h10-13,15,17,19H,4-9,14,16,18H2,1-2H3,(H,44,45)(H,46,47,52);6-9,13,16,18H,3-5,10-12,14,17H2,1-2H3,(H,43,44)(H,45,46,51);7-8,11-12,14,16,23H,4-6,9-10,13,15H2,1-2H3,(H,43,44,47);7-10,15,18,20,43H,6,11-14,16,19H2,1-5H3,(H,37,38,42);7-8,11-12,14,16,23H,4-6,9-10,13,15H2,1-2H3,(H,42,43,46)/b49-33-;48-32-;;;.
What are the key properties of 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 3805.59 g/mol, XLogP of 27.83, 53 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3a-methyl-6-[4-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]butyl]-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-4-ylidene]amino]-2-(trifluoromethyl)benzonitrile;N-(4-cyano-3-methylphenyl)-N-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethyl]-3,5-dimethyl-1,4-dihydropyrazole-5-carboxamide;2-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-1-oxo-5-(trifluoromethyl)-3a,4-dihydropyrazolo[1,5-b][1,2,5]thiadiazol-3-one;5-[3-[4-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]butoxy]-4-isocyano-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-3,3a-dihydroimidazo[1,5-b]pyrazole-4,6-dione;5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 160672957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).