N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane

C277H368F13N57O35S4 — CID 167706761

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C2CCCC2)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3CCOCC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)cc1.CCC(=O)N[C@@H](C(=O)N[C@@H](C)C1CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCOCC2)cc1F)C1CCC(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CC2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)cc1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1.S
InChIInChI=1S/C42H51F3N8O5.C36H48F2N6O5.C35H40F2N8O4S.C34H48FN7O4.C33H47FN6O4.C33H49N7O4.C32H42F3N7O4S.C32H41FN8O5S.H2S/c1-27(36(40(56)52-20-22-58-23-21-52)49-38(54)35-14-17-47-53(35)32-15-18-51(2)19-16-32)30-12-13-34(33(43)25-30)48-39(55)37(29-9-5-3-4-6-10-29)50-41(57)42(44,45)31-11-7-8-28(24-31)26-46;1-22-7-9-24(10-8-22)31(41-32(45)29-13-16-39-44(29)26-5-3-4-6-26)33(46)40-28-12-11-25(21-27(28)37)23(2)30(42-35(48)36(38)14-15-36)34(47)43-17-19-49-20-18-43;1-22(29(41-31(46)28-21-39-43-50-28)33(48)45-17-15-44(2)16-18-45)24-11-13-27(14-12-24)40-32(47)30(25-8-4-3-5-9-25)42-34(49)35(36,37)26-10-6-7-23(19-26)20-38;1-4-42-28(15-16-36-42)32(44)39-30(23-9-7-5-6-8-10-23)33(45)37-27-14-13-25(21-26(27)35)22(2)29(38-31(43)24-11-12-24)34(46)41-19-17-40(3)18-20-41;1-5-28(41)38-29(32(43)36-21(4)22-13-14-22)20(3)24-15-16-26(25(34)19-24)37-33(44)30(23-11-9-7-8-10-12-23)39-31(42)27-17-18-35-40(27)6-2;1-6-28(41)36-29(33(44)39-20-18-38(5)19-21-39)23(4)24-12-14-26(15-13-24)35-32(43)30(25-10-8-22(3)9-11-25)37-31(42)27-16-17-34-40(27)7-2;1-19(26(38-28(43)25-18-36-40-47-25)30(45)42-15-13-41(2)14-16-42)21-9-12-24(23(33)17-21)37-29(44)27(20-7-5-3-4-6-8-20)39-31(46)32(34,35)22-10-11-22;1-4-41-25(11-12-35-41)29(42)38-28(21-7-5-19(2)6-8-21)31(44)36-24-10-9-22(17-23(24)33)20(3)27(32(45)40-13-15-46-16-14-40)37-30(43)26-18-34-39-47-26;/h7-8,11-14,17,24-25,27,29,32,36-37H,3-6,9-10,15-16,18-23H2,1-2H3,(H,48,55)(H,49,54)(H,50,57);11-13,16,21-24,26,30-31H,3-10,14-15,17-20H2,1-2H3,(H,40,46)(H,41,45)(H,42,48);6-7,10-14,19,21-22,25,29-30H,3-5,8-9,15-18H2,1-2H3,(H,40,47)(H,41,46)(H,42,49);13-16,21-24,29-30H,4-12,17-20H2,1-3H3,(H,37,45)(H,38,43)(H,39,44);15-23,29-30H,5-14H2,1-4H3,(H,36,43)(H,37,44)(H,38,41)(H,39,42);12-17,22-23,25,29-30H,6-11,18-21H2,1-5H3,(H,35,43)(H,36,41)(H,37,42);9,12,17-20,22,26-27H,3-8,10-11,13-16H2,1-2H3,(H,37,44)(H,38,43)(H,39,46);9-12,17-21,27-28H,4-8,13-16H2,1-3H3,(H,36,44)(H,37,43)(H,38,42);1H2/t27-,36+,37-;22?,23-,24?,30+,31-;2*22-,29+,30-;20-,21-,29+,30-;22?,23-,25?,29+,30-;19-,26+,27-;19?,20-,21?,27+,28-;/m00000000./s1
InChIKeyZFCIYEKRHHKQKC-IZPRSHILSA-N
MW5431.60 g/mol
LogP32.18
Rot. Bonds91

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane (PubChem CID 167706761) has the molecular formula C277H368F13N57O35S4 and a molecular weight of 5431.60 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane
PubChem CID167706761
Molecular FormulaC277H368F13N57O35S4
Molecular Weight5431.60 g/mol
Exact Mass5427.74
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C2CCCC2)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3CCOCC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)cc1.CCC(=O)N[C@@H](C(=O)N[C@@H](C)C1CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCOCC2)cc1F)C1CCC(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CC2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)cc1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1.S
InChIInChI=1S/C42H51F3N8O5.C36H48F2N6O5.C35H40F2N8O4S.C34H48FN7O4.C33H47FN6O4.C33H49N7O4.C32H42F3N7O4S.C32H41FN8O5S.H2S/c1-27(36(40(56)52-20-22-58-23-21-52)49-38(54)35-14-17-47-53(35)32-15-18-51(2)19-16-32)30-12-13-34(33(43)25-30)48-39(55)37(29-9-5-3-4-6-10-29)50-41(57)42(44,45)31-11-7-8-28(24-31)26-46;1-22-7-9-24(10-8-22)31(41-32(45)29-13-16-39-44(29)26-5-3-4-6-26)33(46)40-28-12-11-25(21-27(28)37)23(2)30(42-35(48)36(38)14-15-36)34(47)43-17-19-49-20-18-43;1-22(29(41-31(46)28-21-39-43-50-28)33(48)45-17-15-44(2)16-18-45)24-11-13-27(14-12-24)40-32(47)30(25-8-4-3-5-9-25)42-34(49)35(36,37)26-10-6-7-23(19-26)20-38;1-4-42-28(15-16-36-42)32(44)39-30(23-9-7-5-6-8-10-23)33(45)37-27-14-13-25(21-26(27)35)22(2)29(38-31(43)24-11-12-24)34(46)41-19-17-40(3)18-20-41;1-5-28(41)38-29(32(43)36-21(4)22-13-14-22)20(3)24-15-16-26(25(34)19-24)37-33(44)30(23-11-9-7-8-10-12-23)39-31(42)27-17-18-35-40(27)6-2;1-6-28(41)36-29(33(44)39-20-18-38(5)19-21-39)23(4)24-12-14-26(15-13-24)35-32(43)30(25-10-8-22(3)9-11-25)37-31(42)27-16-17-34-40(27)7-2;1-19(26(38-28(43)25-18-36-40-47-25)30(45)42-15-13-41(2)14-16-42)21-9-12-24(23(33)17-21)37-29(44)27(20-7-5-3-4-6-8-20)39-31(46)32(34,35)22-10-11-22;1-4-41-25(11-12-35-41)29(42)38-28(21-7-5-19(2)6-8-21)31(44)36-24-10-9-22(17-23(24)33)20(3)27(32(45)40-13-15-46-16-14-40)37-30(43)26-18-34-39-47-26;/h7-8,11-14,17,24-25,27,29,32,36-37H,3-6,9-10,15-16,18-23H2,1-2H3,(H,48,55)(H,49,54)(H,50,57);11-13,16,21-24,26,30-31H,3-10,14-15,17-20H2,1-2H3,(H,40,46)(H,41,45)(H,42,48);6-7,10-14,19,21-22,25,29-30H,3-5,8-9,15-18H2,1-2H3,(H,40,47)(H,41,46)(H,42,49);13-16,21-24,29-30H,4-12,17-20H2,1-3H3,(H,37,45)(H,38,43)(H,39,44);15-23,29-30H,5-14H2,1-4H3,(H,36,43)(H,37,44)(H,38,41)(H,39,42);12-17,22-23,25,29-30H,6-11,18-21H2,1-5H3,(H,35,43)(H,36,41)(H,37,42);9,12,17-20,22,26-27H,3-8,10-11,13-16H2,1-2H3,(H,37,44)(H,38,43)(H,39,46);9-12,17-21,27-28H,4-8,13-16H2,1-3H3,(H,36,44)(H,37,43)(H,38,42);1H2/t27-,36+,37-;22?,23-,24?,30+,31-;2*22-,29+,30-;20-,21-,29+,30-;22?,23-,25?,29+,30-;19-,26+,27-;19?,20-,21?,27+,28-;/m00000000./s1
InChIKeyZFCIYEKRHHKQKC-IZPRSHILSA-N
XLogP32.18
TPSA1145.40 Ų
H-Bond Donors25
H-Bond Acceptors63
Rotatable Bonds91
Heavy Atoms386
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005431.60
LogP ≤ 532.18
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1063

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane (CID 167706761) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane is CC1CCC([C@H](NC(=O)c2ccnn2C2CCCC2)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3CCOCC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)cc1.CCC(=O)N[C@@H](C(=O)N[C@@H](C)C1CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCOCC2)cc1F)C1CCC(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CC2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)cc1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1.S.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane?
The InChIKey is ZFCIYEKRHHKQKC-IZPRSHILSA-N. The full InChI is InChI=1S/C42H51F3N8O5.C36H48F2N6O5.C35H40F2N8O4S.C34H48FN7O4.C33H47FN6O4.C33H49N7O4.C32H42F3N7O4S.C32H41FN8O5S.H2S/c1-27(36(40(56)52-20-22-58-23-21-52)49-38(54)35-14-17-47-53(35)32-15-18-51(2)19-16-32)30-12-13-34(33(43)25-30)48-39(55)37(29-9-5-3-4-6-10-29)50-41(57)42(44,45)31-11-7-8-28(24-31)26-46;1-22-7-9-24(10-8-22)31(41-32(45)29-13-16-39-44(29)26-5-3-4-6-26)33(46)40-28-12-11-25(21-27(28)37)23(2)30(42-35(48)36(38)14-15-36)34(47)43-17-19-49-20-18-43;1-22(29(41-31(46)28-21-39-43-50-28)33(48)45-17-15-44(2)16-18-45)24-11-13-27(14-12-24)40-32(47)30(25-8-4-3-5-9-25)42-34(49)35(36,37)26-10-6-7-23(19-26)20-38;1-4-42-28(15-16-36-42)32(44)39-30(23-9-7-5-6-8-10-23)33(45)37-27-14-13-25(21-26(27)35)22(2)29(38-31(43)24-11-12-24)34(46)41-19-17-40(3)18-20-41;1-5-28(41)38-29(32(43)36-21(4)22-13-14-22)20(3)24-15-16-26(25(34)19-24)37-33(44)30(23-11-9-7-8-10-12-23)39-31(42)27-17-18-35-40(27)6-2;1-6-28(41)36-29(33(44)39-20-18-38(5)19-21-39)23(4)24-12-14-26(15-13-24)35-32(43)30(25-10-8-22(3)9-11-25)37-31(42)27-16-17-34-40(27)7-2;1-19(26(38-28(43)25-18-36-40-47-25)30(45)42-15-13-41(2)14-16-42)21-9-12-24(23(33)17-21)37-29(44)27(20-7-5-3-4-6-8-20)39-31(46)32(34,35)22-10-11-22;1-4-41-25(11-12-35-41)29(42)38-28(21-7-5-19(2)6-8-21)31(44)36-24-10-9-22(17-23(24)33)20(3)27(32(45)40-13-15-46-16-14-40)37-30(43)26-18-34-39-47-26;/h7-8,11-14,17,24-25,27,29,32,36-37H,3-6,9-10,15-16,18-23H2,1-2H3,(H,48,55)(H,49,54)(H,50,57);11-13,16,21-24,26,30-31H,3-10,14-15,17-20H2,1-2H3,(H,40,46)(H,41,45)(H,42,48);6-7,10-14,19,21-22,25,29-30H,3-5,8-9,15-18H2,1-2H3,(H,40,47)(H,41,46)(H,42,49);13-16,21-24,29-30H,4-12,17-20H2,1-3H3,(H,37,45)(H,38,43)(H,39,44);15-23,29-30H,5-14H2,1-4H3,(H,36,43)(H,37,44)(H,38,41)(H,39,42);12-17,22-23,25,29-30H,6-11,18-21H2,1-5H3,(H,35,43)(H,36,41)(H,37,42);9,12,17-20,22,26-27H,3-8,10-11,13-16H2,1-2H3,(H,37,44)(H,38,43)(H,39,46);9-12,17-21,27-28H,4-8,13-16H2,1-3H3,(H,36,44)(H,37,43)(H,38,42);1H2/t27-,36+,37-;22?,23-,24?,30+,31-;2*22-,29+,30-;20-,21-,29+,30-;22?,23-,25?,29+,30-;19-,26+,27-;19?,20-,21?,27+,28-;/m00000000./s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane?
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane has a molecular weight of 5431.60 g/mol, XLogP of 32.18, 91 rotatable bonds, 25 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane is sourced from PubChem (CID 167706761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).