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

C171H230F7N35O21S3 — CID 158420497

IUPACN-[(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
SMILESCC(C)n1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CC(C)n1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.C[C@@H](c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C36H40F3N7O4S.C35H50FN7O4.C34H45FN8O4S.C34H48FN7O4.C32H47FN6O5S/c1-22(32(43-34(49)30-21-41-44-51-30)35(50)46-15-13-45(2)14-16-46)25-11-12-29(28(37)18-25)42-33(48)27(24-8-4-3-5-9-24)19-31(47)36(38,39)26-10-6-7-23(17-26)20-40;1-22(2)43-30(14-15-37-43)31(44)21-27(24-8-6-5-7-9-24)33(45)39-29-13-10-25(20-28(29)36)23(3)32(40-35(47)38-26-11-12-26)34(46)42-18-16-41(4)17-19-42;1-21(2)43-28(12-13-37-43)29(44)19-25(23-8-6-5-7-9-23)32(45)38-27-11-10-24(18-26(27)35)22(3)31(39-33(46)30-20-36-40-48-30)34(47)42-16-14-41(4)15-17-42;1-4-42-29(14-15-36-42)30(43)21-26(23-8-6-5-7-9-23)32(44)38-28-13-10-24(20-27(28)35)22(2)31(39-34(46)37-25-11-12-25)33(45)41-18-16-40(3)17-19-41;1-5-39-28(14-15-34-39)29(40)21-25(23-10-8-7-9-11-23)31(41)35-27-13-12-24(20-26(27)33)22(3)30(36-45(43,44)6-2)32(42)38-18-16-37(4)17-19-38/h6-7,10-12,17-18,21-22,24,27,32H,3-5,8-9,13-16,19H2,1-2H3,(H,42,48)(H,43,49);10,13-15,20,22-24,26-27,32H,5-9,11-12,16-19,21H2,1-4H3,(H,39,45)(H2,38,40,47);10-13,18,20-23,25,31H,5-9,14-17,19H2,1-4H3,(H,38,45)(H,39,46);10,13-15,20,22-23,25-26,31H,4-9,11-12,16-19,21H2,1-3H3,(H,38,44)(H2,37,39,46);12-15,20,22-23,25,30,36H,5-11,16-19,21H2,1-4H3,(H,35,41)/t22-,27?,32+;23-,27-,32+;22-,25-,31+;22-,26-,31+;22-,25-,30+/m00000/s1
InChIKeyHAKWWFUAKPNHKX-OLXOQIBYSA-N
MW3341.13 g/mol
LogP22.16
Rot. Bonds61

About 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

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 (PubChem CID 158420497) has the molecular formula C171H230F7N35O21S3 and a molecular weight of 3341.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID158420497
Molecular FormulaC171H230F7N35O21S3
Molecular Weight3341.13 g/mol
Exact Mass3338.71
IUPAC NameN-[(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
SMILESCC(C)n1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CC(C)n1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.C[C@@H](c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C36H40F3N7O4S.C35H50FN7O4.C34H45FN8O4S.C34H48FN7O4.C32H47FN6O5S/c1-22(32(43-34(49)30-21-41-44-51-30)35(50)46-15-13-45(2)14-16-46)25-11-12-29(28(37)18-25)42-33(48)27(24-8-4-3-5-9-24)19-31(47)36(38,39)26-10-6-7-23(17-26)20-40;1-22(2)43-30(14-15-37-43)31(44)21-27(24-8-6-5-7-9-24)33(45)39-29-13-10-25(20-28(29)36)23(3)32(40-35(47)38-26-11-12-26)34(46)42-18-16-41(4)17-19-42;1-21(2)43-28(12-13-37-43)29(44)19-25(23-8-6-5-7-9-23)32(45)38-27-11-10-24(18-26(27)35)22(3)31(39-33(46)30-20-36-40-48-30)34(47)42-16-14-41(4)15-17-42;1-4-42-29(14-15-36-42)30(43)21-26(23-8-6-5-7-9-23)32(44)38-28-13-10-24(20-27(28)35)22(2)31(39-34(46)37-25-11-12-25)33(45)41-18-16-40(3)17-19-41;1-5-39-28(14-15-34-39)29(40)21-25(23-10-8-7-9-11-23)31(41)35-27-13-12-24(20-26(27)33)22(3)30(36-45(43,44)6-2)32(42)38-18-16-37(4)17-19-38/h6-7,10-12,17-18,21-22,24,27,32H,3-5,8-9,13-16,19H2,1-2H3,(H,42,48)(H,43,49);10,13-15,20,22-24,26-27,32H,5-9,11-12,16-19,21H2,1-4H3,(H,39,45)(H2,38,40,47);10-13,18,20-23,25,31H,5-9,14-17,19H2,1-4H3,(H,38,45)(H,39,46);10,13-15,20,22-23,25-26,31H,4-9,11-12,16-19,21H2,1-3H3,(H,38,44)(H2,37,39,46);12-15,20,22-23,25,30,36H,5-11,16-19,21H2,1-4H3,(H,35,41)/t22-,27?,32+;23-,27-,32+;22-,25-,31+;22-,26-,31+;22-,25-,30+/m00000/s1
InChIKeyHAKWWFUAKPNHKX-OLXOQIBYSA-N
XLogP22.16
TPSA681.86 Ų
H-Bond Donors12
H-Bond Acceptors41
Rotatable Bonds61
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003341.13
LogP ≤ 522.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1041

Analyze 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 with MolForge

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Related Compounds

CID 159106869
CID 159106869
CID 160108417
CID 160108417
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
CID 167624441
CID 167624441
(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 167658123
CID 167658123
CID 167706761
CID 167706761
N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-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-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
CID 157869256
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
2-ethyl-N-[(1S)-3-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
CID 167652386

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CC(C)n1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.C[C@@H](c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is HAKWWFUAKPNHKX-OLXOQIBYSA-N. The full InChI is InChI=1S/C36H40F3N7O4S.C35H50FN7O4.C34H45FN8O4S.C34H48FN7O4.C32H47FN6O5S/c1-22(32(43-34(49)30-21-41-44-51-30)35(50)46-15-13-45(2)14-16-46)25-11-12-29(28(37)18-25)42-33(48)27(24-8-4-3-5-9-24)19-31(47)36(38,39)26-10-6-7-23(17-26)20-40;1-22(2)43-30(14-15-37-43)31(44)21-27(24-8-6-5-7-9-24)33(45)39-29-13-10-25(20-28(29)36)23(3)32(40-35(47)38-26-11-12-26)34(46)42-18-16-41(4)17-19-42;1-21(2)43-28(12-13-37-43)29(44)19-25(23-8-6-5-7-9-23)32(45)38-27-11-10-24(18-26(27)35)22(3)31(39-33(46)30-20-36-40-48-30)34(47)42-16-14-41(4)15-17-42;1-4-42-29(14-15-36-42)30(43)21-26(23-8-6-5-7-9-23)32(44)38-28-13-10-24(20-27(28)35)22(2)31(39-34(46)37-25-11-12-25)33(45)41-18-16-40(3)17-19-41;1-5-39-28(14-15-34-39)29(40)21-25(23-10-8-7-9-11-23)31(41)35-27-13-12-24(20-26(27)33)22(3)30(36-45(43,44)6-2)32(42)38-18-16-37(4)17-19-38/h6-7,10-12,17-18,21-22,24,27,32H,3-5,8-9,13-16,19H2,1-2H3,(H,42,48)(H,43,49);10,13-15,20,22-24,26-27,32H,5-9,11-12,16-19,21H2,1-4H3,(H,39,45)(H2,38,40,47);10-13,18,20-23,25,31H,5-9,14-17,19H2,1-4H3,(H,38,45)(H,39,46);10,13-15,20,22-23,25-26,31H,4-9,11-12,16-19,21H2,1-3H3,(H,38,44)(H2,37,39,46);12-15,20,22-23,25,30,36H,5-11,16-19,21H2,1-4H3,(H,35,41)/t22-,27?,32+;23-,27-,32+;22-,25-,31+;22-,26-,31+;22-,25-,30+/m00000/s1.
What are the key properties of 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?
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 has a molecular weight of 3341.13 g/mol, XLogP of 22.16, 61 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158420497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).