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

C141H202F4N26O17S — CID 167630075

IUPACN-[(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1(C)C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)C[C@@H]1C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)C[C@H]1C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(CCO)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H53FN6O4.C35H47FN8O5S.2C35H51FN6O4/c1-8-31(45)39-32(35(47)42-19-18-41(7)22-36(42,5)6)24(4)26-14-15-27(28(37)20-26)21-30(44)33(25-12-10-23(3)11-13-25)40-34(46)29-16-17-38-43(29)9-2;1-4-44-28(11-12-38-44)33(47)40-32(24-7-5-22(2)6-8-24)29(46)20-26-10-9-25(19-27(26)36)23(3)31(39-34(48)30-21-37-41-50-30)35(49)43-15-13-42(14-16-43)17-18-45;2*1-7-31(44)38-32(35(46)41-18-17-40(6)21-23(41)4)24(5)26-13-14-27(28(36)19-26)20-30(43)33(25-11-9-22(3)10-12-25)39-34(45)29-15-16-37-42(29)8-2/h14-17,20,23-25,32-33H,8-13,18-19,21-22H2,1-7H3,(H,39,45)(H,40,46);9-12,19,21-24,31-32,45H,4-8,13-18,20H2,1-3H3,(H,39,48)(H,40,47);2*13-16,19,22-25,32-33H,7-12,17-18,20-21H2,1-6H3,(H,38,44)(H,39,45)/t23?,24-,25?,32+,33-;22?,23-,24?,31+,32-;22?,23-,24+,25?,32-,33+;22?,23-,24-,25?,32+,33-/m0010/s1
InChIKeyNQWDWKDNFHVMCH-ANIGVSEASA-N
MW2641.39 g/mol
LogP14.88
Rot. Bonds50

About 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

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 (PubChem CID 167630075) has the molecular formula C141H202F4N26O17S and a molecular weight of 2641.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167630075
Molecular FormulaC141H202F4N26O17S
Molecular Weight2641.39 g/mol
Exact Mass2639.54
IUPAC NameN-[(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1(C)C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)C[C@@H]1C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)C[C@H]1C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(CCO)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H53FN6O4.C35H47FN8O5S.2C35H51FN6O4/c1-8-31(45)39-32(35(47)42-19-18-41(7)22-36(42,5)6)24(4)26-14-15-27(28(37)20-26)21-30(44)33(25-12-10-23(3)11-13-25)40-34(46)29-16-17-38-43(29)9-2;1-4-44-28(11-12-38-44)33(47)40-32(24-7-5-22(2)6-8-24)29(46)20-26-10-9-25(19-27(26)36)23(3)31(39-34(48)30-21-37-41-50-30)35(49)43-15-13-42(14-16-43)17-18-45;2*1-7-31(44)38-32(35(46)41-18-17-40(6)21-23(41)4)24(5)26-13-14-27(28(36)19-26)20-30(43)33(25-11-9-22(3)10-12-25)39-34(45)29-15-16-37-42(29)8-2/h14-17,20,23-25,32-33H,8-13,18-19,21-22H2,1-7H3,(H,39,45)(H,40,46);9-12,19,21-24,31-32,45H,4-8,13-18,20H2,1-3H3,(H,39,48)(H,40,47);2*13-16,19,22-25,32-33H,7-12,17-18,20-21H2,1-6H3,(H,38,44)(H,39,45)/t23?,24-,25?,32+,33-;22?,23-,24?,31+,32-;22?,23-,24+,25?,32-,33+;22?,23-,24-,25?,32+,33-/m0010/s1
InChIKeyNQWDWKDNFHVMCH-ANIGVSEASA-N
XLogP14.88
TPSA512.57 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds50
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002641.39
LogP ≤ 514.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Analyze 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 with MolForge

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Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 156229793
N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide
CID 156707724
CID 159106869
CID 159106869
1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 159459151
N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-5,5-difluoro-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 161894553
CID 162194200
CID 162194200
N-[(1S)-3-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide
CID 167554438
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-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]thiadiazole-5-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167608620
(Z)-3-amino-2-aminosulfanyl-N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-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-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167650869
N-[(1S)-3-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide
CID 167655043
cyclopropyl N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]carbamate;N-[(1S)-3-[4-[(2S,3R)-3-(2,2-difluorobutanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;methyl N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]carbamate
CID 167674563
CID 167706761
CID 167706761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1(C)C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)C[C@@H]1C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)C[C@H]1C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(CCO)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of 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?
The InChIKey is NQWDWKDNFHVMCH-ANIGVSEASA-N. The full InChI is InChI=1S/C36H53FN6O4.C35H47FN8O5S.2C35H51FN6O4/c1-8-31(45)39-32(35(47)42-19-18-41(7)22-36(42,5)6)24(4)26-14-15-27(28(37)20-26)21-30(44)33(25-12-10-23(3)11-13-25)40-34(46)29-16-17-38-43(29)9-2;1-4-44-28(11-12-38-44)33(47)40-32(24-7-5-22(2)6-8-24)29(46)20-26-10-9-25(19-27(26)36)23(3)31(39-34(48)30-21-37-41-50-30)35(49)43-15-13-42(14-16-43)17-18-45;2*1-7-31(44)38-32(35(46)41-18-17-40(6)21-23(41)4)24(5)26-13-14-27(28(36)19-26)20-30(43)33(25-11-9-22(3)10-12-25)39-34(45)29-15-16-37-42(29)8-2/h14-17,20,23-25,32-33H,8-13,18-19,21-22H2,1-7H3,(H,39,45)(H,40,46);9-12,19,21-24,31-32,45H,4-8,13-18,20H2,1-3H3,(H,39,48)(H,40,47);2*13-16,19,22-25,32-33H,7-12,17-18,20-21H2,1-6H3,(H,38,44)(H,39,45)/t23?,24-,25?,32+,33-;22?,23-,24?,31+,32-;22?,23-,24+,25?,32-,33+;22?,23-,24-,25?,32+,33-/m0010/s1.
What are the key properties of 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?
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 has a molecular weight of 2641.39 g/mol, XLogP of 14.88, 50 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167630075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).