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

C142H195F4N27O17S2 — CID 167705661

IUPACN-[(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCC(C)(OC)CC1)[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@H](C)C1)[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(C)C3(CC3)C2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCNC3(CC3)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H47FN8O4S.C36H52FN5O5.C35H45FN8O4S.C35H51FN6O4/c1-5-45-28(12-15-39-45)33(47)41-32(24-8-6-22(2)7-9-24)29(46)19-26-11-10-25(18-27(26)37)23(3)31(40-34(48)30-20-38-42-50-30)35(49)44-17-16-43(4)36(21-44)13-14-36;1-7-31(44)39-32(35(46)41-19-16-36(5,47-6)17-20-41)24(4)26-13-14-27(28(37)21-26)22-30(43)33(25-11-9-23(3)10-12-25)40-34(45)29-15-18-38-42(29)8-2;1-4-44-27(11-14-39-44)32(46)41-31(23-7-5-21(2)6-8-23)28(45)18-25-10-9-24(17-26(25)36)22(3)30(40-33(47)29-19-38-42-49-29)34(48)43-16-15-37-35(20-43)12-13-35;1-7-31(44)38-32(35(46)41-18-17-40(6)23(4)21-41)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/h10-12,15,18,20,22-24,31-32H,5-9,13-14,16-17,19,21H2,1-4H3,(H,40,48)(H,41,47);13-15,18,21,23-25,32-33H,7-12,16-17,19-20,22H2,1-6H3,(H,39,44)(H,40,45);9-11,14,17,19,21-23,30-31,37H,4-8,12-13,15-16,18,20H2,1-3H3,(H,40,47)(H,41,46);13-16,19,22-25,32-33H,7-12,17-18,20-21H2,1-6H3,(H,38,44)(H,39,45)/t22?,23-,24?,31+,32-;23?,24-,25?,32+,33-;21?,22-,23?,30+,31-;22?,23-,24+,25?,32-,33+/m0001/s1
InChIKeyZBGLJIWDYPZHDT-UODZFSRCSA-N
MW2692.42 g/mol
LogP16.08
Rot. Bonds49

About 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

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 (PubChem CID 167705661) has the molecular formula C142H195F4N27O17S2 and a molecular weight of 2692.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167705661
Molecular FormulaC142H195F4N27O17S2
Molecular Weight2692.42 g/mol
Exact Mass2690.46
IUPAC NameN-[(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCC(C)(OC)CC1)[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@H](C)C1)[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(C)C3(CC3)C2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCNC3(CC3)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H47FN8O4S.C36H52FN5O5.C35H45FN8O4S.C35H51FN6O4/c1-5-45-28(12-15-39-45)33(47)41-32(24-8-6-22(2)7-9-24)29(46)19-26-11-10-25(18-27(26)37)23(3)31(40-34(48)30-20-38-42-50-30)35(49)44-17-16-43(4)36(21-44)13-14-36;1-7-31(44)39-32(35(46)41-19-16-36(5,47-6)17-20-41)24(4)26-13-14-27(28(37)21-26)22-30(43)33(25-11-9-23(3)10-12-25)40-34(45)29-15-18-38-42(29)8-2;1-4-44-27(11-14-39-44)32(46)41-31(23-7-5-21(2)6-8-23)28(45)18-25-10-9-24(17-26(25)36)22(3)30(40-33(47)29-19-38-42-49-29)34(48)43-16-15-37-35(20-43)12-13-35;1-7-31(44)38-32(35(46)41-18-17-40(6)23(4)21-41)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/h10-12,15,18,20,22-24,31-32H,5-9,13-14,16-17,19,21H2,1-4H3,(H,40,48)(H,41,47);13-15,18,21,23-25,32-33H,7-12,16-17,19-20,22H2,1-6H3,(H,39,44)(H,40,45);9-11,14,17,19,21-23,30-31,37H,4-8,12-13,15-16,18,20H2,1-3H3,(H,40,47)(H,41,46);13-16,19,22-25,32-33H,7-12,17-18,20-21H2,1-6H3,(H,38,44)(H,39,45)/t22?,23-,24?,31+,32-;23?,24-,25?,32+,33-;21?,22-,23?,30+,31-;22?,23-,24+,25?,32-,33+/m0001/s1
InChIKeyZBGLJIWDYPZHDT-UODZFSRCSA-N
XLogP16.08
TPSA532.90 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds49
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002692.42
LogP ≤ 516.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Analyze 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 with MolForge

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Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-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
CID 158420497
CID 159106869
CID 159106869
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
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
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
CID 167664495
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
CID 167705662
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 167705664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@@H](C(=O)N1CCC(C)(OC)CC1)[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@H](C)C1)[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(C)C3(CC3)C2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCNC3(CC3)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of 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?
The InChIKey is ZBGLJIWDYPZHDT-UODZFSRCSA-N. The full InChI is InChI=1S/C36H47FN8O4S.C36H52FN5O5.C35H45FN8O4S.C35H51FN6O4/c1-5-45-28(12-15-39-45)33(47)41-32(24-8-6-22(2)7-9-24)29(46)19-26-11-10-25(18-27(26)37)23(3)31(40-34(48)30-20-38-42-50-30)35(49)44-17-16-43(4)36(21-44)13-14-36;1-7-31(44)39-32(35(46)41-19-16-36(5,47-6)17-20-41)24(4)26-13-14-27(28(37)21-26)22-30(43)33(25-11-9-23(3)10-12-25)40-34(45)29-15-18-38-42(29)8-2;1-4-44-27(11-14-39-44)32(46)41-31(23-7-5-21(2)6-8-23)28(45)18-25-10-9-24(17-26(25)36)22(3)30(40-33(47)29-19-38-42-49-29)34(48)43-16-15-37-35(20-43)12-13-35;1-7-31(44)38-32(35(46)41-18-17-40(6)23(4)21-41)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/h10-12,15,18,20,22-24,31-32H,5-9,13-14,16-17,19,21H2,1-4H3,(H,40,48)(H,41,47);13-15,18,21,23-25,32-33H,7-12,16-17,19-20,22H2,1-6H3,(H,39,44)(H,40,45);9-11,14,17,19,21-23,30-31,37H,4-8,12-13,15-16,18,20H2,1-3H3,(H,40,47)(H,41,46);13-16,19,22-25,32-33H,7-12,17-18,20-21H2,1-6H3,(H,38,44)(H,39,45)/t22?,23-,24?,31+,32-;23?,24-,25?,32+,33-;21?,22-,23?,30+,31-;22?,23-,24+,25?,32-,33+/m0001/s1.
What are the key properties of 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?
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 has a molecular weight of 2692.42 g/mol, XLogP of 16.08, 49 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167705661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).