N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-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-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

C138H191F4N31O17S2 — CID 158649009

IUPACN-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-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-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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(NC(=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(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([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)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCNC3(CC3)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H46FN9O4S.C35H51FN6O5.C34H44FN9O4S.C34H50FN7O4/c1-5-45-27(12-15-38-45)31(46)41-30(23-8-6-21(2)7-9-23)33(48)39-26-11-10-24(18-25(26)36)22(3)29(40-32(47)28-19-37-42-50-28)34(49)44-17-16-43(4)35(20-44)13-14-35;1-7-29(43)39-30(34(46)41-19-16-35(5,47-6)17-20-41)23(4)25-13-14-27(26(36)21-25)38-33(45)31(24-11-9-22(3)10-12-24)40-32(44)28-15-18-37-42(28)8-2;1-4-44-26(11-14-38-44)30(45)41-29(22-7-5-20(2)6-8-22)32(47)39-25-10-9-23(17-24(25)35)21(3)28(40-31(46)27-18-37-42-49-27)33(48)43-16-15-36-34(19-43)12-13-34;1-7-29(43)38-30(34(46)41-18-17-40(6)22(4)20-41)23(5)25-13-14-27(26(35)19-25)37-33(45)31(24-11-9-21(3)10-12-24)39-32(44)28-15-16-36-42(28)8-2/h10-12,15,18-19,21-23,29-30H,5-9,13-14,16-17,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,46);13-15,18,21-24,30-31H,7-12,16-17,19-20H2,1-6H3,(H,38,45)(H,39,43)(H,40,44);9-11,14,17-18,20-22,28-29,36H,4-8,12-13,15-16,19H2,1-3H3,(H,39,47)(H,40,46)(H,41,45);13-16,19,21-24,30-31H,7-12,17-18,20H2,1-6H3,(H,37,45)(H,38,43)(H,39,44)/t21?,22-,23?,29+,30-;22?,23-,24?,30+,31-;20?,21-,22?,28+,29-;21?,22-,23+,24?,30-,31+/m0001/s1
InChIKeyIBHWWNQSEHRWNV-CJAZSOLKSA-N
MW2696.37 g/mol
LogP15.39
Rot. Bonds45

About N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-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-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 158649009) has the molecular formula C138H191F4N31O17S2 and a molecular weight of 2696.37 g/mol. Its IUPAC name is N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-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-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
PubChem CID158649009
Molecular FormulaC138H191F4N31O17S2
Molecular Weight2696.37 g/mol
Exact Mass2694.44
IUPAC NameN-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-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-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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(NC(=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(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([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)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCNC3(CC3)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H46FN9O4S.C35H51FN6O5.C34H44FN9O4S.C34H50FN7O4/c1-5-45-27(12-15-38-45)31(46)41-30(23-8-6-21(2)7-9-23)33(48)39-26-11-10-24(18-25(26)36)22(3)29(40-32(47)28-19-37-42-50-28)34(49)44-17-16-43(4)35(20-44)13-14-35;1-7-29(43)39-30(34(46)41-19-16-35(5,47-6)17-20-41)23(4)25-13-14-27(26(36)21-25)38-33(45)31(24-11-9-22(3)10-12-24)40-32(44)28-15-18-37-42(28)8-2;1-4-44-26(11-14-38-44)30(45)41-29(22-7-5-20(2)6-8-22)32(47)39-25-10-9-23(17-24(25)35)21(3)28(40-31(46)27-18-37-42-49-27)33(48)43-16-15-36-34(19-43)12-13-34;1-7-29(43)38-30(34(46)41-18-17-40(6)22(4)20-41)23(5)25-13-14-27(26(35)19-25)37-33(45)31(24-11-9-21(3)10-12-24)39-32(44)28-15-16-36-42(28)8-2/h10-12,15,18-19,21-23,29-30H,5-9,13-14,16-17,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,46);13-15,18,21-24,30-31H,7-12,16-17,19-20H2,1-6H3,(H,38,45)(H,39,43)(H,40,44);9-11,14,17-18,20-22,28-29,36H,4-8,12-13,15-16,19H2,1-3H3,(H,39,47)(H,40,46)(H,41,45);13-16,19,21-24,30-31H,7-12,17-18,20H2,1-6H3,(H,37,45)(H,38,43)(H,39,44)/t21?,22-,23?,29+,30-;22?,23-,24?,30+,31-;20?,21-,22?,28+,29-;21?,22-,23+,24?,30-,31+/m0001/s1
InChIKeyIBHWWNQSEHRWNV-CJAZSOLKSA-N
XLogP15.39
TPSA581.02 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds45
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002696.37
LogP ≤ 515.39
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Analyze N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-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-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 159534719
cyclopropyl 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]carbamate;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluorobutanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;methyl 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]carbamate
CID 159849359
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-[(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
CID 167682995
CID 167682995
CID 167702308
CID 167702308
CID 167706761
CID 167706761

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-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-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 158649009) is N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-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-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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(NC(=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(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([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)Nc1ccc([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-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is IBHWWNQSEHRWNV-CJAZSOLKSA-N. The full InChI is InChI=1S/C35H46FN9O4S.C35H51FN6O5.C34H44FN9O4S.C34H50FN7O4/c1-5-45-27(12-15-38-45)31(46)41-30(23-8-6-21(2)7-9-23)33(48)39-26-11-10-24(18-25(26)36)22(3)29(40-32(47)28-19-37-42-50-28)34(49)44-17-16-43(4)35(20-44)13-14-35;1-7-29(43)39-30(34(46)41-19-16-35(5,47-6)17-20-41)23(4)25-13-14-27(26(36)21-25)38-33(45)31(24-11-9-22(3)10-12-24)40-32(44)28-15-18-37-42(28)8-2;1-4-44-26(11-14-38-44)30(45)41-29(22-7-5-20(2)6-8-22)32(47)39-25-10-9-23(17-24(25)35)21(3)28(40-31(46)27-18-37-42-49-27)33(48)43-16-15-36-34(19-43)12-13-34;1-7-29(43)38-30(34(46)41-18-17-40(6)22(4)20-41)23(5)25-13-14-27(26(35)19-25)37-33(45)31(24-11-9-21(3)10-12-24)39-32(44)28-15-16-36-42(28)8-2/h10-12,15,18-19,21-23,29-30H,5-9,13-14,16-17,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,46);13-15,18,21-24,30-31H,7-12,16-17,19-20H2,1-6H3,(H,38,45)(H,39,43)(H,40,44);9-11,14,17-18,20-22,28-29,36H,4-8,12-13,15-16,19H2,1-3H3,(H,39,47)(H,40,46)(H,41,45);13-16,19,21-24,30-31H,7-12,17-18,20H2,1-6H3,(H,37,45)(H,38,43)(H,39,44)/t21?,22-,23?,29+,30-;22?,23-,24?,30+,31-;20?,21-,22?,28+,29-;21?,22-,23+,24?,30-,31+/m0001/s1.
What are the key properties of N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-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-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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 2696.37 g/mol, XLogP of 15.39, 45 rotatable bonds, 13 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-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methoxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-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 158649009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).