N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

C134H190F4N34O17S2 — CID 167546161

IUPACN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCC(C)NC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1.CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC(C)C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CCn1ncnc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H53FN8O4.C34H51FN8O4.C33H43FN8O5S.C32H43FN10O4S/c1-22(2)38-35(48)41-30(34(47)43-19-17-42(6)18-20-43)24(5)26-13-14-28(27(36)21-26)39-33(46)31(25-11-9-7-8-10-12-25)40-32(45)29-15-16-37-44(29)23(3)4;1-6-43-28(15-16-36-43)31(44)39-30(24-11-9-7-8-10-12-24)32(45)38-27-14-13-25(21-26(27)35)23(4)29(40-34(47)37-22(2)3)33(46)42-19-17-41(5)18-20-42;1-5-25-23(18-47-39-25)30(43)38-29(21-8-6-19(2)7-9-21)32(45)36-26-11-10-22(16-24(26)34)20(3)28(37-31(44)27-17-35-40-48-27)33(46)42-14-12-41(4)13-15-42;1-5-43-28(34-18-36-43)31(46)39-27(21-8-6-19(2)7-9-21)30(45)37-24-11-10-22(16-23(24)33)20(3)26(38-29(44)25-17-35-40-48-25)32(47)42-14-12-41(4)13-15-42/h13-16,21-25,30-31H,7-12,17-20H2,1-6H3,(H,39,46)(H,40,45)(H2,38,41,48);13-16,21-24,29-30H,6-12,17-20H2,1-5H3,(H,38,45)(H,39,44)(H2,37,40,47);10-11,16-21,28-29H,5-9,12-15H2,1-4H3,(H,36,45)(H,37,44)(H,38,43);10-11,16-21,26-27H,5-9,12-15H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/t24-,30+,31-;23-,29+,30-;19?,20-,21?,28+,29-;19?,20-,21?,26+,27-/m0000/s1
InChIKeyBUXCGJGAQHPEJA-SXXXQMNZSA-N
MW2689.34 g/mol
LogP13.96
Rot. Bonds44

About N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 167546161) has the molecular formula C134H190F4N34O17S2 and a molecular weight of 2689.34 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
PubChem CID167546161
Molecular FormulaC134H190F4N34O17S2
Molecular Weight2689.34 g/mol
Exact Mass2687.44
IUPAC NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCC(C)NC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1.CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC(C)C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CCn1ncnc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H53FN8O4.C34H51FN8O4.C33H43FN8O5S.C32H43FN10O4S/c1-22(2)38-35(48)41-30(34(47)43-19-17-42(6)18-20-43)24(5)26-13-14-28(27(36)21-26)39-33(46)31(25-11-9-7-8-10-12-25)40-32(45)29-15-16-37-44(29)23(3)4;1-6-43-28(15-16-36-43)31(44)39-30(24-11-9-7-8-10-12-24)32(45)38-27-14-13-25(21-26(27)35)23(4)29(40-34(47)37-22(2)3)33(46)42-19-17-41(5)18-20-42;1-5-25-23(18-47-39-25)30(43)38-29(21-8-6-19(2)7-9-21)32(45)36-26-11-10-22(16-24(26)34)20(3)28(37-31(44)27-17-35-40-48-27)33(46)42-14-12-41(4)13-15-42;1-5-43-28(34-18-36-43)31(46)39-27(21-8-6-19(2)7-9-21)30(45)37-24-11-10-22(16-23(24)33)20(3)26(38-29(44)25-17-35-40-48-25)32(47)42-14-12-41(4)13-15-42/h13-16,21-25,30-31H,7-12,17-20H2,1-6H3,(H,39,46)(H,40,45)(H2,38,41,48);13-16,21-24,29-30H,6-12,17-20H2,1-5H3,(H,38,45)(H,39,44)(H2,37,40,47);10-11,16-21,28-29H,5-9,12-15H2,1-4H3,(H,36,45)(H,37,44)(H,38,43);10-11,16-21,26-27H,5-9,12-15H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/t24-,30+,31-;23-,29+,30-;19?,20-,21?,28+,29-;19?,20-,21?,26+,27-/m0000/s1
InChIKeyBUXCGJGAQHPEJA-SXXXQMNZSA-N
XLogP13.96
TPSA611.40 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds44
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002689.34
LogP ≤ 513.96
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Analyze N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide with MolForge

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Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 161409650
N-[(1S)-2-[4-[(2S,3R)-3-[[(Z)-3-amino-2-methylsulfanylprop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cycloheptyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(5-cyano-3-pyridinyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167658817
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;3-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 157789624
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-methylphenyl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(3-methylphenyl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyrimidin-2-yl-1,2-oxazole-4-carboxamide;3-(3-fluorophenyl)-1-methyl-N-(1-oxo-3-phenylpropan-2-yl)pyrazole-4-carboxamide;1-methyl-3-(3-methylphenyl)-N-(1-oxo-3-phenylpropan-2-yl)pyrazole-4-carboxamide
CID 158981319
N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride
CID 160883613
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(3-fluorophenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(6-methyl-2-pyridinyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyrimidin-2-yl-1,2-oxazole-4-carboxamide;1-methyl-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpyrazole-4-carboxamide
CID 165056629
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propylpyrazole-3-carboxamide
CID 167580946
N-[(1S)-3-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-3-[(2-cyclopropylacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-piperidin-4-yl-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;hydrochloride
CID 167664493

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 167546161) is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is CC(C)NC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1.CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC(C)C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CCn1ncnc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is BUXCGJGAQHPEJA-SXXXQMNZSA-N. The full InChI is InChI=1S/C35H53FN8O4.C34H51FN8O4.C33H43FN8O5S.C32H43FN10O4S/c1-22(2)38-35(48)41-30(34(47)43-19-17-42(6)18-20-43)24(5)26-13-14-28(27(36)21-26)39-33(46)31(25-11-9-7-8-10-12-25)40-32(45)29-15-16-37-44(29)23(3)4;1-6-43-28(15-16-36-43)31(44)39-30(24-11-9-7-8-10-12-24)32(45)38-27-14-13-25(21-26(27)35)23(4)29(40-34(47)37-22(2)3)33(46)42-19-17-41(5)18-20-42;1-5-25-23(18-47-39-25)30(43)38-29(21-8-6-19(2)7-9-21)32(45)36-26-11-10-22(16-24(26)34)20(3)28(37-31(44)27-17-35-40-48-27)33(46)42-14-12-41(4)13-15-42;1-5-43-28(34-18-36-43)31(46)39-27(21-8-6-19(2)7-9-21)30(45)37-24-11-10-22(16-23(24)33)20(3)26(38-29(44)25-17-35-40-48-25)32(47)42-14-12-41(4)13-15-42/h13-16,21-25,30-31H,7-12,17-20H2,1-6H3,(H,39,46)(H,40,45)(H2,38,41,48);13-16,21-24,29-30H,6-12,17-20H2,1-5H3,(H,38,45)(H,39,44)(H2,37,40,47);10-11,16-21,28-29H,5-9,12-15H2,1-4H3,(H,36,45)(H,37,44)(H,38,43);10-11,16-21,26-27H,5-9,12-15H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/t24-,30+,31-;23-,29+,30-;19?,20-,21?,28+,29-;19?,20-,21?,26+,27-/m0000/s1.
What are the key properties of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 2689.34 g/mol, XLogP of 13.96, 44 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propan-2-ylcarbamoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 167546161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).