N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid

C266H365F10N57O35 — CID 167675358

IUPACN-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)C1CC2CCC(C1)N2C.CCC(=O)N[C@@H](C(=O)C1CC2CCC(C1)N2C)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCOCC2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)O)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C#N)n[nH]2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C)no2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cncn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C36H51FN6O4.C34H50F3N5O5.C34H43FN10O4.C34H46FN9O4.C34H45FN8O5.C34H47FN6O4.C32H45FN8O4.C28H38FN5O5/c1-5-31(44)40-32(34(45)25-19-26-14-15-27(20-25)42(26)4)22(3)24-13-16-29(28(37)21-24)39-36(47)33(23-11-9-7-8-10-12-23)41-35(46)30-17-18-38-43(30)6-2;1-5-28(43)39-29(32(45)42-16-14-41(4)15-17-42)22(3)24-10-11-27(26(35)20-24)38-31(44)30(23-8-6-21(2)7-9-23)40-33(46)34(36,37)25-12-18-47-19-13-25;1-4-45-28(12-13-37-45)32(47)40-30(22-8-6-5-7-9-22)33(48)38-26-11-10-23(18-25(26)35)21(2)29(34(49)44-16-14-43(3)15-17-44)39-31(46)27-19-24(20-36)41-42-27;1-5-44-27(13-14-37-44)31(45)40-30(23-9-7-6-8-10-23)33(47)38-26-12-11-24(19-25(26)35)22(2)29(34(48)43-17-15-41(3)16-18-43)39-32(46)28-20-36-21-42(28)4;1-5-43-27(13-14-36-43)31(44)39-30(23-9-7-6-8-10-23)33(46)37-26-12-11-24(20-25(26)35)22(3)29(34(47)42-17-15-41(4)16-18-42)38-32(45)28-19-21(2)40-48-28;1-4-30(42)37-28(32(43)23-19-24-12-13-25(20-23)40(24)3)18-21-11-14-27(26(35)17-21)38-34(45)31(22-9-7-6-8-10-22)39-33(44)29-15-16-36-41(29)5-2;1-3-41-27(13-14-34-41)29(42)38-28(22-7-5-4-6-8-22)30(43)36-25-12-9-21(19-24(25)33)20-26(37-32(45)35-23-10-11-23)31(44)40-17-15-39(2)16-18-40;1-5-23(35)32-24(28(38)39)17(4)19-11-12-21(20(29)15-19)31-27(37)25(18-9-7-16(3)8-10-18)33-26(36)22-13-14-30-34(22)6-2/h13,16-18,21-23,25-27,32-33H,5-12,14-15,19-20H2,1-4H3,(H,39,47)(H,40,44)(H,41,46);10-11,20-23,25,29-30H,5-9,12-19H2,1-4H3,(H,38,44)(H,39,43)(H,40,46);10-13,18-19,21-22,29-30H,4-9,14-17H2,1-3H3,(H,38,48)(H,39,46)(H,40,47)(H,41,42);11-14,19-23,29-30H,5-10,15-18H2,1-4H3,(H,38,47)(H,39,46)(H,40,45);11-14,19-20,22-23,29-30H,5-10,15-18H2,1-4H3,(H,37,46)(H,38,45)(H,39,44);11,14-17,22-25,28,31H,4-10,12-13,18-20H2,1-3H3,(H,37,42)(H,38,45)(H,39,44);9,12-14,19,22-23,26,28H,3-8,10-11,15-18,20H2,1-2H3,(H,36,43)(H,38,42)(H2,35,37,45);11-18,24-25H,5-10H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)/t22-,25?,26?,27?,32+,33-;21?,22-,23?,29+,30-;21-,29+,30-;2*22-,29+,30-;23?,24?,25?,28?,31-;26-,28+;16?,17-,18?,24+,25-/m00000010/s1
InChIKeyUSPAUCFDBQNHLV-URAGBQCLSA-N
MW5111.19 g/mol
LogP28.26
Rot. Bonds90

About N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid

N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid (PubChem CID 167675358) has the molecular formula C266H365F10N57O35 and a molecular weight of 5111.19 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid
PubChem CID167675358
Molecular FormulaC266H365F10N57O35
Molecular Weight5111.19 g/mol
Exact Mass5107.84
IUPAC NameN-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)C1CC2CCC(C1)N2C.CCC(=O)N[C@@H](C(=O)C1CC2CCC(C1)N2C)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCOCC2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)O)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C#N)n[nH]2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C)no2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cncn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C36H51FN6O4.C34H50F3N5O5.C34H43FN10O4.C34H46FN9O4.C34H45FN8O5.C34H47FN6O4.C32H45FN8O4.C28H38FN5O5/c1-5-31(44)40-32(34(45)25-19-26-14-15-27(20-25)42(26)4)22(3)24-13-16-29(28(37)21-24)39-36(47)33(23-11-9-7-8-10-12-23)41-35(46)30-17-18-38-43(30)6-2;1-5-28(43)39-29(32(45)42-16-14-41(4)15-17-42)22(3)24-10-11-27(26(35)20-24)38-31(44)30(23-8-6-21(2)7-9-23)40-33(46)34(36,37)25-12-18-47-19-13-25;1-4-45-28(12-13-37-45)32(47)40-30(22-8-6-5-7-9-22)33(48)38-26-11-10-23(18-25(26)35)21(2)29(34(49)44-16-14-43(3)15-17-44)39-31(46)27-19-24(20-36)41-42-27;1-5-44-27(13-14-37-44)31(45)40-30(23-9-7-6-8-10-23)33(47)38-26-12-11-24(19-25(26)35)22(2)29(34(48)43-17-15-41(3)16-18-43)39-32(46)28-20-36-21-42(28)4;1-5-43-27(13-14-36-43)31(44)39-30(23-9-7-6-8-10-23)33(46)37-26-12-11-24(20-25(26)35)22(3)29(34(47)42-17-15-41(4)16-18-42)38-32(45)28-19-21(2)40-48-28;1-4-30(42)37-28(32(43)23-19-24-12-13-25(20-23)40(24)3)18-21-11-14-27(26(35)17-21)38-34(45)31(22-9-7-6-8-10-22)39-33(44)29-15-16-36-41(29)5-2;1-3-41-27(13-14-34-41)29(42)38-28(22-7-5-4-6-8-22)30(43)36-25-12-9-21(19-24(25)33)20-26(37-32(45)35-23-10-11-23)31(44)40-17-15-39(2)16-18-40;1-5-23(35)32-24(28(38)39)17(4)19-11-12-21(20(29)15-19)31-27(37)25(18-9-7-16(3)8-10-18)33-26(36)22-13-14-30-34(22)6-2/h13,16-18,21-23,25-27,32-33H,5-12,14-15,19-20H2,1-4H3,(H,39,47)(H,40,44)(H,41,46);10-11,20-23,25,29-30H,5-9,12-19H2,1-4H3,(H,38,44)(H,39,43)(H,40,46);10-13,18-19,21-22,29-30H,4-9,14-17H2,1-3H3,(H,38,48)(H,39,46)(H,40,47)(H,41,42);11-14,19-23,29-30H,5-10,15-18H2,1-4H3,(H,38,47)(H,39,46)(H,40,45);11-14,19-20,22-23,29-30H,5-10,15-18H2,1-4H3,(H,37,46)(H,38,45)(H,39,44);11,14-17,22-25,28,31H,4-10,12-13,18-20H2,1-3H3,(H,37,42)(H,38,45)(H,39,44);9,12-14,19,22-23,26,28H,3-8,10-11,15-18,20H2,1-2H3,(H,36,43)(H,38,42)(H2,35,37,45);11-18,24-25H,5-10H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)/t22-,25?,26?,27?,32+,33-;21?,22-,23?,29+,30-;21-,29+,30-;2*22-,29+,30-;23?,24?,25?,28?,31-;26-,28+;16?,17-,18?,24+,25-/m00000010/s1
InChIKeyUSPAUCFDBQNHLV-URAGBQCLSA-N
XLogP28.26
TPSA1136.39 Ų
H-Bond Donors27
H-Bond Acceptors60
Rotatable Bonds90
Heavy Atoms368
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005111.19
LogP ≤ 528.26
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1060

Analyze N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid (CID 167675358) is N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid is CCC(=O)NC(Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)C1CC2CCC(C1)N2C.CCC(=O)N[C@@H](C(=O)C1CC2CCC(C1)N2C)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCOCC2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)O)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C#N)n[nH]2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C)no2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cncn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid?
The InChIKey is USPAUCFDBQNHLV-URAGBQCLSA-N. The full InChI is InChI=1S/C36H51FN6O4.C34H50F3N5O5.C34H43FN10O4.C34H46FN9O4.C34H45FN8O5.C34H47FN6O4.C32H45FN8O4.C28H38FN5O5/c1-5-31(44)40-32(34(45)25-19-26-14-15-27(20-25)42(26)4)22(3)24-13-16-29(28(37)21-24)39-36(47)33(23-11-9-7-8-10-12-23)41-35(46)30-17-18-38-43(30)6-2;1-5-28(43)39-29(32(45)42-16-14-41(4)15-17-42)22(3)24-10-11-27(26(35)20-24)38-31(44)30(23-8-6-21(2)7-9-23)40-33(46)34(36,37)25-12-18-47-19-13-25;1-4-45-28(12-13-37-45)32(47)40-30(22-8-6-5-7-9-22)33(48)38-26-11-10-23(18-25(26)35)21(2)29(34(49)44-16-14-43(3)15-17-44)39-31(46)27-19-24(20-36)41-42-27;1-5-44-27(13-14-37-44)31(45)40-30(23-9-7-6-8-10-23)33(47)38-26-12-11-24(19-25(26)35)22(2)29(34(48)43-17-15-41(3)16-18-43)39-32(46)28-20-36-21-42(28)4;1-5-43-27(13-14-36-43)31(44)39-30(23-9-7-6-8-10-23)33(46)37-26-12-11-24(20-25(26)35)22(3)29(34(47)42-17-15-41(4)16-18-42)38-32(45)28-19-21(2)40-48-28;1-4-30(42)37-28(32(43)23-19-24-12-13-25(20-23)40(24)3)18-21-11-14-27(26(35)17-21)38-34(45)31(22-9-7-6-8-10-22)39-33(44)29-15-16-36-41(29)5-2;1-3-41-27(13-14-34-41)29(42)38-28(22-7-5-4-6-8-22)30(43)36-25-12-9-21(19-24(25)33)20-26(37-32(45)35-23-10-11-23)31(44)40-17-15-39(2)16-18-40;1-5-23(35)32-24(28(38)39)17(4)19-11-12-21(20(29)15-19)31-27(37)25(18-9-7-16(3)8-10-18)33-26(36)22-13-14-30-34(22)6-2/h13,16-18,21-23,25-27,32-33H,5-12,14-15,19-20H2,1-4H3,(H,39,47)(H,40,44)(H,41,46);10-11,20-23,25,29-30H,5-9,12-19H2,1-4H3,(H,38,44)(H,39,43)(H,40,46);10-13,18-19,21-22,29-30H,4-9,14-17H2,1-3H3,(H,38,48)(H,39,46)(H,40,47)(H,41,42);11-14,19-23,29-30H,5-10,15-18H2,1-4H3,(H,38,47)(H,39,46)(H,40,45);11-14,19-20,22-23,29-30H,5-10,15-18H2,1-4H3,(H,37,46)(H,38,45)(H,39,44);11,14-17,22-25,28,31H,4-10,12-13,18-20H2,1-3H3,(H,37,42)(H,38,45)(H,39,44);9,12-14,19,22-23,26,28H,3-8,10-11,15-18,20H2,1-2H3,(H,36,43)(H,38,42)(H2,35,37,45);11-18,24-25H,5-10H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)/t22-,25?,26?,27?,32+,33-;21?,22-,23?,29+,30-;21-,29+,30-;2*22-,29+,30-;23?,24?,25?,28?,31-;26-,28+;16?,17-,18?,24+,25-/m00000010/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid?
N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid has a molecular weight of 5111.19 g/mol, XLogP of 28.26, 90 rotatable bonds, 27 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-[(3-methylimidazole-4-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid is sourced from PubChem (CID 167675358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).