N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride

C158H207ClF4N28O19S2 — CID 167664493

IUPACN-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCC(C)(O)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2conc2C2CCNCC2)C(=O)N2CCC(C)(O)CC2)cc1F)C1CCC(C)CC1.Cl
InChIInChI=1S/C42H55FN6O4.C41H56FN7O6.C40H49FN8O4S.C35H46FN7O5S.ClH/c1-4-49-36(18-19-44-49)41(52)46-40(32-14-10-28(2)11-15-32)37(50)26-34-17-16-33(25-35(34)43)29(3)39(45-38(51)24-30-12-13-30)42(53)48-22-20-47(21-23-48)27-31-8-6-5-7-9-31;1-5-49-33(14-19-44-49)39(52)46-37(27-8-6-25(2)7-9-27)34(50)23-30-11-10-29(22-32(30)42)26(3)35(40(53)48-20-15-41(4,54)16-21-48)45-38(51)31-24-55-47-36(31)28-12-17-43-18-13-28;1-4-49-33(16-17-43-49)38(51)45-37(29-12-10-26(2)11-13-29)34(50)23-31-15-14-30(22-32(31)41)27(3)36(44-39(52)35-24-42-46-54-35)40(53)48-20-18-47(19-21-48)25-28-8-6-5-7-9-28;1-5-43-27(12-15-38-43)32(45)40-31(23-8-6-21(2)7-9-23)28(44)19-25-11-10-24(18-26(25)36)22(3)30(39-33(46)29-20-37-41-49-29)34(47)42-16-13-35(4,48)14-17-42;/h5-9,16-19,25,28-30,32,39-40H,4,10-15,20-24,26-27H2,1-3H3,(H,45,51)(H,46,52);10-11,14,19,22,24-28,35,37,43,54H,5-9,12-13,15-18,20-21,23H2,1-4H3,(H,45,51)(H,46,52);5-9,14-17,22,24,26-27,29,36-37H,4,10-13,18-21,23,25H2,1-3H3,(H,44,52)(H,45,51);10-12,15,18,20-23,30-31,48H,5-9,13-14,16-17,19H2,1-4H3,(H,39,46)(H,40,45);1H/t28?,29-,32?,39+,40-;25?,26-,27?,35+,37-;26?,27-,29?,36+,37-;21?,22-,23?,30+,31-;/m0000./s1
InChIKeyLPAUZVUKZHJFEE-WRWFIJPOSA-N
MW2978.15 g/mol
LogP19.22
Rot. Bonds54

About N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride

N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride (PubChem CID 167664493) has the molecular formula C158H207ClF4N28O19S2 and a molecular weight of 2978.15 g/mol. Its IUPAC name is N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride
PubChem CID167664493
Molecular FormulaC158H207ClF4N28O19S2
Molecular Weight2978.15 g/mol
Exact Mass2975.52
IUPAC NameN-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCC(C)(O)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2conc2C2CCNCC2)C(=O)N2CCC(C)(O)CC2)cc1F)C1CCC(C)CC1.Cl
InChIInChI=1S/C42H55FN6O4.C41H56FN7O6.C40H49FN8O4S.C35H46FN7O5S.ClH/c1-4-49-36(18-19-44-49)41(52)46-40(32-14-10-28(2)11-15-32)37(50)26-34-17-16-33(25-35(34)43)29(3)39(45-38(51)24-30-12-13-30)42(53)48-22-20-47(21-23-48)27-31-8-6-5-7-9-31;1-5-49-33(14-19-44-49)39(52)46-37(27-8-6-25(2)7-9-27)34(50)23-30-11-10-29(22-32(30)42)26(3)35(40(53)48-20-15-41(4,54)16-21-48)45-38(51)31-24-55-47-36(31)28-12-17-43-18-13-28;1-4-49-33(16-17-43-49)38(51)45-37(29-12-10-26(2)11-13-29)34(50)23-31-15-14-30(22-32(31)41)27(3)36(44-39(52)35-24-42-46-54-35)40(53)48-20-18-47(19-21-48)25-28-8-6-5-7-9-28;1-5-43-27(12-15-38-43)32(45)40-31(23-8-6-21(2)7-9-23)28(44)19-25-11-10-24(18-26(25)36)22(3)30(39-33(46)29-20-37-41-49-29)34(47)42-16-13-35(4,48)14-17-42;/h5-9,16-19,25,28-30,32,39-40H,4,10-15,20-24,26-27H2,1-3H3,(H,45,51)(H,46,52);10-11,14,19,22,24-28,35,37,43,54H,5-9,12-13,15-18,20-21,23H2,1-4H3,(H,45,51)(H,46,52);5-9,14-17,22,24,26-27,29,36-37H,4,10-13,18-21,23,25H2,1-3H3,(H,44,52)(H,45,51);10-12,15,18,20-23,30-31,48H,5-9,13-14,16-17,19H2,1-4H3,(H,39,46)(H,40,45);1H/t28?,29-,32?,39+,40-;25?,26-,27?,35+,37-;26?,27-,29?,36+,37-;21?,22-,23?,30+,31-;/m0000./s1
InChIKeyLPAUZVUKZHJFEE-WRWFIJPOSA-N
XLogP19.22
TPSA590.16 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds54
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002978.15
LogP ≤ 519.22
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Analyze N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 161409650
N-[(1S)-2-[4-[(2S,3R)-3-[[(Z)-3-amino-2-methylsulfanylprop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cycloheptyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(5-cyano-3-pyridinyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167658817
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;3-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 157789624
N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride
CID 160883613
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-cyclopropyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
CID 167532374
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167546161
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide
CID 167580946
N-[(1S)-3-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167630075
N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167705661

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride (CID 167664493) is N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride is CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCC(C)(O)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2conc2C2CCNCC2)C(=O)N2CCC(C)(O)CC2)cc1F)C1CCC(C)CC1.Cl.
What is the InChIKey of N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride?
The InChIKey is LPAUZVUKZHJFEE-WRWFIJPOSA-N. The full InChI is InChI=1S/C42H55FN6O4.C41H56FN7O6.C40H49FN8O4S.C35H46FN7O5S.ClH/c1-4-49-36(18-19-44-49)41(52)46-40(32-14-10-28(2)11-15-32)37(50)26-34-17-16-33(25-35(34)43)29(3)39(45-38(51)24-30-12-13-30)42(53)48-22-20-47(21-23-48)27-31-8-6-5-7-9-31;1-5-49-33(14-19-44-49)39(52)46-37(27-8-6-25(2)7-9-27)34(50)23-30-11-10-29(22-32(30)42)26(3)35(40(53)48-20-15-41(4,54)16-21-48)45-38(51)31-24-55-47-36(31)28-12-17-43-18-13-28;1-4-49-33(16-17-43-49)38(51)45-37(29-12-10-26(2)11-13-29)34(50)23-31-15-14-30(22-32(31)41)27(3)36(44-39(52)35-24-42-46-54-35)40(53)48-20-18-47(19-21-48)25-28-8-6-5-7-9-28;1-5-43-27(12-15-38-43)32(45)40-31(23-8-6-21(2)7-9-23)28(44)19-25-11-10-24(18-26(25)36)22(3)30(39-33(46)29-20-37-41-49-29)34(47)42-16-13-35(4,48)14-17-42;/h5-9,16-19,25,28-30,32,39-40H,4,10-15,20-24,26-27H2,1-3H3,(H,45,51)(H,46,52);10-11,14,19,22,24-28,35,37,43,54H,5-9,12-13,15-18,20-21,23H2,1-4H3,(H,45,51)(H,46,52);5-9,14-17,22,24,26-27,29,36-37H,4,10-13,18-21,23,25H2,1-3H3,(H,44,52)(H,45,51);10-12,15,18,20-23,30-31,48H,5-9,13-14,16-17,19H2,1-4H3,(H,39,46)(H,40,45);1H/t28?,29-,32?,39+,40-;25?,26-,27?,35+,37-;26?,27-,29?,36+,37-;21?,22-,23?,30+,31-;/m0000./s1.
What are the key properties of N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride?
N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride has a molecular weight of 2978.15 g/mol, XLogP of 19.22, 54 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 167664493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).