N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

C281H377F14N49O35S2 — CID 167624441

IUPACN-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCC(=O)NC(C(=O)N1CCN(C(C)C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)NC(C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(F)(F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCSCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C39H52FN7O4.C38H50FN7O4.C36H44F3N5O5.C35H52FN7O4.C34H40F3N5O6S.C34H49FN6O4.C33H45F3N6O4.C32H45FN6O4S/c1-5-34(48)43-35(39(51)46-22-20-45(21-23-46)25-28-10-8-7-9-11-28)27(4)30-16-17-32(31(40)24-30)42-38(50)36(29-14-12-26(3)13-15-29)44-37(49)33-18-19-41-47(33)6-2;1-4-33(47)42-34(38(50)45-22-20-44(21-23-45)25-27-12-8-6-9-13-27)26(3)29-16-17-31(30(39)24-29)41-37(49)35(28-14-10-7-11-15-28)43-36(48)32-18-19-40-46(32)5-2;1-4-29(45)42-30(33(47)44-17-15-35(3,49)16-18-44)22(2)25-13-14-28(27(37)20-25)41-32(46)31(24-10-6-5-7-11-24)43-34(48)36(38,39)26-12-8-9-23(19-26)21-40;1-7-30(44)39-31(35(47)42-19-17-41(18-20-42)22(3)4)24(6)26-13-14-28(27(36)21-26)38-34(46)32(25-11-9-23(5)10-12-25)40-33(45)29-15-16-37-43(29)8-2;1-3-28(43)40-29(32(45)42-14-16-49(47,48)17-15-42)21(2)24-12-13-27(26(35)19-24)39-31(44)30(23-9-5-4-6-10-23)41-33(46)34(36,37)25-11-7-8-22(18-25)20-38;1-6-29(42)38-30(34(45)40-18-15-22(4)16-19-40)23(5)25-12-13-27(26(35)20-25)37-33(44)31(24-10-8-21(3)9-11-24)39-32(43)28-14-17-36-41(28)7-2;1-5-27(43)39-28(32(46)41-17-14-33(35,36)15-18-41)21(4)23-11-12-25(24(34)19-23)38-31(45)29(22-9-7-20(3)8-10-22)40-30(44)26-13-16-37-42(26)6-2;1-5-27(40)36-28(32(43)38-15-17-44-18-16-38)21(4)23-11-12-25(24(33)19-23)35-31(42)29(22-9-7-20(3)8-10-22)37-30(41)26-13-14-34-39(26)6-2/h7-11,16-19,24,26-27,29,35-36H,5-6,12-15,20-23,25H2,1-4H3,(H,42,50)(H,43,48)(H,44,49);6,8-9,12-13,16-19,24,26,28,34-35H,4-5,7,10-11,14-15,20-23,25H2,1-3H3,(H,41,49)(H,42,47)(H,43,48);8-9,12-14,19-20,22,24,30-31,49H,4-7,10-11,15-18H2,1-3H3,(H,41,46)(H,42,45)(H,43,48);13-16,21-25,31-32H,7-12,17-20H2,1-6H3,(H,38,46)(H,39,44)(H,40,45);7-8,11-13,18-19,21,23,29-30H,3-6,9-10,14-17H2,1-2H3,(H,39,44)(H,40,43)(H,41,46);12-14,17,20-24,30-31H,6-11,15-16,18-19H2,1-5H3,(H,37,44)(H,38,42)(H,39,43);11-13,16,19-22,28-29H,5-10,14-15,17-18H2,1-4H3,(H,38,45)(H,39,43)(H,40,44);11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t26?,27-,29?,35?,36-;26-,34+,35-;22-,30+,31-;23?,24-,25?,31?,32-;21-,29+,30-;21?,23-,24?,30+,31-;2*20?,21-,22?,28+,29-/m00000000/s1
InChIKeyMWZGNZFOZHIICN-VTRXNNPYSA-N
MW5331.52 g/mol
LogP36.32
Rot. Bonds93

About N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 167624441) has the molecular formula C281H377F14N49O35S2 and a molecular weight of 5331.52 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID167624441
Molecular FormulaC281H377F14N49O35S2
Molecular Weight5331.52 g/mol
Exact Mass5327.84
IUPAC NameN-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCC(=O)NC(C(=O)N1CCN(C(C)C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)NC(C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(F)(F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCSCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C39H52FN7O4.C38H50FN7O4.C36H44F3N5O5.C35H52FN7O4.C34H40F3N5O6S.C34H49FN6O4.C33H45F3N6O4.C32H45FN6O4S/c1-5-34(48)43-35(39(51)46-22-20-45(21-23-46)25-28-10-8-7-9-11-28)27(4)30-16-17-32(31(40)24-30)42-38(50)36(29-14-12-26(3)13-15-29)44-37(49)33-18-19-41-47(33)6-2;1-4-33(47)42-34(38(50)45-22-20-44(21-23-45)25-27-12-8-6-9-13-27)26(3)29-16-17-31(30(39)24-29)41-37(49)35(28-14-10-7-11-15-28)43-36(48)32-18-19-40-46(32)5-2;1-4-29(45)42-30(33(47)44-17-15-35(3,49)16-18-44)22(2)25-13-14-28(27(37)20-25)41-32(46)31(24-10-6-5-7-11-24)43-34(48)36(38,39)26-12-8-9-23(19-26)21-40;1-7-30(44)39-31(35(47)42-19-17-41(18-20-42)22(3)4)24(6)26-13-14-28(27(36)21-26)38-34(46)32(25-11-9-23(5)10-12-25)40-33(45)29-15-16-37-43(29)8-2;1-3-28(43)40-29(32(45)42-14-16-49(47,48)17-15-42)21(2)24-12-13-27(26(35)19-24)39-31(44)30(23-9-5-4-6-10-23)41-33(46)34(36,37)25-11-7-8-22(18-25)20-38;1-6-29(42)38-30(34(45)40-18-15-22(4)16-19-40)23(5)25-12-13-27(26(35)20-25)37-33(44)31(24-10-8-21(3)9-11-24)39-32(43)28-14-17-36-41(28)7-2;1-5-27(43)39-28(32(46)41-17-14-33(35,36)15-18-41)21(4)23-11-12-25(24(34)19-23)38-31(45)29(22-9-7-20(3)8-10-22)40-30(44)26-13-16-37-42(26)6-2;1-5-27(40)36-28(32(43)38-15-17-44-18-16-38)21(4)23-11-12-25(24(33)19-23)35-31(42)29(22-9-7-20(3)8-10-22)37-30(41)26-13-14-34-39(26)6-2/h7-11,16-19,24,26-27,29,35-36H,5-6,12-15,20-23,25H2,1-4H3,(H,42,50)(H,43,48)(H,44,49);6,8-9,12-13,16-19,24,26,28,34-35H,4-5,7,10-11,14-15,20-23,25H2,1-3H3,(H,41,49)(H,42,47)(H,43,48);8-9,12-14,19-20,22,24,30-31,49H,4-7,10-11,15-18H2,1-3H3,(H,41,46)(H,42,45)(H,43,48);13-16,21-25,31-32H,7-12,17-20H2,1-6H3,(H,38,46)(H,39,44)(H,40,45);7-8,11-13,18-19,21,23,29-30H,3-6,9-10,14-17H2,1-2H3,(H,39,44)(H,40,43)(H,41,46);12-14,17,20-24,30-31H,6-11,15-16,18-19H2,1-5H3,(H,37,44)(H,38,42)(H,39,43);11-13,16,19-22,28-29H,5-10,14-15,17-18H2,1-4H3,(H,38,45)(H,39,43)(H,40,44);11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t26?,27-,29?,35?,36-;26-,34+,35-;22-,30+,31-;23?,24-,25?,31?,32-;21-,29+,30-;21?,23-,24?,30+,31-;2*20?,21-,22?,28+,29-/m00000000/s1
InChIKeyMWZGNZFOZHIICN-VTRXNNPYSA-N
XLogP36.32
TPSA1079.47 Ų
H-Bond Donors25
H-Bond Acceptors53
Rotatable Bonds93
Heavy Atoms381
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005331.52
LogP ≤ 536.32
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1053

Analyze N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (CID 167624441) is N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is CCC(=O)NC(C(=O)N1CCN(C(C)C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)NC(C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(F)(F)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCSCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is MWZGNZFOZHIICN-VTRXNNPYSA-N. The full InChI is InChI=1S/C39H52FN7O4.C38H50FN7O4.C36H44F3N5O5.C35H52FN7O4.C34H40F3N5O6S.C34H49FN6O4.C33H45F3N6O4.C32H45FN6O4S/c1-5-34(48)43-35(39(51)46-22-20-45(21-23-46)25-28-10-8-7-9-11-28)27(4)30-16-17-32(31(40)24-30)42-38(50)36(29-14-12-26(3)13-15-29)44-37(49)33-18-19-41-47(33)6-2;1-4-33(47)42-34(38(50)45-22-20-44(21-23-45)25-27-12-8-6-9-13-27)26(3)29-16-17-31(30(39)24-29)41-37(49)35(28-14-10-7-11-15-28)43-36(48)32-18-19-40-46(32)5-2;1-4-29(45)42-30(33(47)44-17-15-35(3,49)16-18-44)22(2)25-13-14-28(27(37)20-25)41-32(46)31(24-10-6-5-7-11-24)43-34(48)36(38,39)26-12-8-9-23(19-26)21-40;1-7-30(44)39-31(35(47)42-19-17-41(18-20-42)22(3)4)24(6)26-13-14-28(27(36)21-26)38-34(46)32(25-11-9-23(5)10-12-25)40-33(45)29-15-16-37-43(29)8-2;1-3-28(43)40-29(32(45)42-14-16-49(47,48)17-15-42)21(2)24-12-13-27(26(35)19-24)39-31(44)30(23-9-5-4-6-10-23)41-33(46)34(36,37)25-11-7-8-22(18-25)20-38;1-6-29(42)38-30(34(45)40-18-15-22(4)16-19-40)23(5)25-12-13-27(26(35)20-25)37-33(44)31(24-10-8-21(3)9-11-24)39-32(43)28-14-17-36-41(28)7-2;1-5-27(43)39-28(32(46)41-17-14-33(35,36)15-18-41)21(4)23-11-12-25(24(34)19-23)38-31(45)29(22-9-7-20(3)8-10-22)40-30(44)26-13-16-37-42(26)6-2;1-5-27(40)36-28(32(43)38-15-17-44-18-16-38)21(4)23-11-12-25(24(33)19-23)35-31(42)29(22-9-7-20(3)8-10-22)37-30(41)26-13-14-34-39(26)6-2/h7-11,16-19,24,26-27,29,35-36H,5-6,12-15,20-23,25H2,1-4H3,(H,42,50)(H,43,48)(H,44,49);6,8-9,12-13,16-19,24,26,28,34-35H,4-5,7,10-11,14-15,20-23,25H2,1-3H3,(H,41,49)(H,42,47)(H,43,48);8-9,12-14,19-20,22,24,30-31,49H,4-7,10-11,15-18H2,1-3H3,(H,41,46)(H,42,45)(H,43,48);13-16,21-25,31-32H,7-12,17-20H2,1-6H3,(H,38,46)(H,39,44)(H,40,45);7-8,11-13,18-19,21,23,29-30H,3-6,9-10,14-17H2,1-2H3,(H,39,44)(H,40,43)(H,41,46);12-14,17,20-24,30-31H,6-11,15-16,18-19H2,1-5H3,(H,37,44)(H,38,42)(H,39,43);11-13,16,19-22,28-29H,5-10,14-15,17-18H2,1-4H3,(H,38,45)(H,39,43)(H,40,44);11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t26?,27-,29?,35?,36-;26-,34+,35-;22-,30+,31-;23?,24-,25?,31?,32-;21-,29+,30-;21?,23-,24?,30+,31-;2*20?,21-,22?,28+,29-/m00000000/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 5331.52 g/mol, XLogP of 36.32, 93 rotatable bonds, 25 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-thiomorpholin-4-ylbutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167624441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).