2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide

C138H179F8N31O17S — CID 167677599

IUPAC2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.COc1cncc(C(F)(F)C(=O)N[C@H](C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)C2CCCCC2)c1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)[C@@H](NC(=O)CC1CC1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C37H45F3N6O4.C34H41F3N8O5S.C34H48FN7O4.C33H45FN10O4/c1-23(32(43-31(47)20-24-11-12-24)35(49)46-17-15-45(2)16-18-46)27-13-14-30(29(38)21-27)42-34(48)33(26-8-4-3-5-9-26)44-36(50)37(39,40)28-10-6-7-25(19-28)22-41;1-20(28(41-30(46)27-19-39-43-51-27)32(48)45-13-11-44(2)12-14-45)22-9-10-26(25(35)15-22)40-31(47)29(21-7-5-4-6-8-21)42-33(49)34(36,37)23-16-24(50-3)18-38-17-23;1-4-42-28(14-15-36-42)32(44)39-31(24-8-6-5-7-9-24)33(45)37-27-13-12-25(21-26(27)35)22(2)30(38-29(43)20-23-10-11-23)34(46)41-18-16-40(3)17-19-41;1-5-44-26(13-14-36-44)30(45)39-29(22-9-7-6-8-10-22)32(47)37-25-12-11-23(19-24(25)34)21(2)28(33(48)43-17-15-41(3)16-18-43)38-31(46)27-20-35-40-42(27)4/h6-7,10,13-14,19,21,23-24,26,32-33H,3-5,8-9,11-12,15-18,20H2,1-2H3,(H,42,48)(H,43,47)(H,44,50);9-10,15-21,28-29H,4-8,11-14H2,1-3H3,(H,40,47)(H,41,46)(H,42,49);12-15,21-24,30-31H,4-11,16-20H2,1-3H3,(H,37,45)(H,38,43)(H,39,44);11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,37,47)(H,38,46)(H,39,45)/t23-,32+,33-;20-,28+,29-;22-,30+,31-;21-,28+,29-/m0000/s1
InChIKeyVAYIVZRXIDIXLR-ADPHRIPASA-N
MW2728.20 g/mol
LogP13.89
Rot. Bonds47

About 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide

2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide (PubChem CID 167677599) has the molecular formula C138H179F8N31O17S and a molecular weight of 2728.20 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide
PubChem CID167677599
Molecular FormulaC138H179F8N31O17S
Molecular Weight2728.20 g/mol
Exact Mass2726.37
IUPAC Name2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.COc1cncc(C(F)(F)C(=O)N[C@H](C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)C2CCCCC2)c1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)[C@@H](NC(=O)CC1CC1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C37H45F3N6O4.C34H41F3N8O5S.C34H48FN7O4.C33H45FN10O4/c1-23(32(43-31(47)20-24-11-12-24)35(49)46-17-15-45(2)16-18-46)27-13-14-30(29(38)21-27)42-34(48)33(26-8-4-3-5-9-26)44-36(50)37(39,40)28-10-6-7-25(19-28)22-41;1-20(28(41-30(46)27-19-39-43-51-27)32(48)45-13-11-44(2)12-14-45)22-9-10-26(25(35)15-22)40-31(47)29(21-7-5-4-6-8-21)42-33(49)34(36,37)23-16-24(50-3)18-38-17-23;1-4-42-28(14-15-36-42)32(44)39-31(24-8-6-5-7-9-24)33(45)37-27-13-12-25(21-26(27)35)22(2)30(38-29(43)20-23-10-11-23)34(46)41-18-16-40(3)17-19-41;1-5-44-26(13-14-36-44)30(45)39-29(22-9-7-6-8-10-22)32(47)37-25-12-11-23(19-24(25)34)21(2)28(33(48)43-17-15-41(3)16-18-43)38-31(46)27-20-35-40-42(27)4/h6-7,10,13-14,19,21,23-24,26,32-33H,3-5,8-9,11-12,15-18,20H2,1-2H3,(H,42,48)(H,43,47)(H,44,50);9-10,15-21,28-29H,4-8,11-14H2,1-3H3,(H,40,47)(H,41,46)(H,42,49);12-15,21-24,30-31H,4-11,16-20H2,1-3H3,(H,37,45)(H,38,43)(H,39,44);11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,37,47)(H,38,46)(H,39,45)/t23-,32+,33-;20-,28+,29-;22-,30+,31-;21-,28+,29-/m0000/s1
InChIKeyVAYIVZRXIDIXLR-ADPHRIPASA-N
XLogP13.89
TPSA581.44 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds47
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002728.20
LogP ≤ 513.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Analyze 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide with MolForge

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Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;2-cyclobutyl-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]pyrazole-3-carboxamide;(2S)-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[(3S)-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 157695688
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-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-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide;2-(cyclopropylmethyl)-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]pyrazole-3-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]-2-propan-2-ylpyrazole-3-carboxamide
CID 158218982
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-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-cyclohexyl-5,5-difluoro-5-(5-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 161544936
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]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)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-(cyclopropylmethyl)-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]pyrazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 167620938
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]propanamide;1-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrrole-2-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;1-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrrole-2-carboxamide
CID 167711645
(Z)-3-amino-2-aminosulfanyl-N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide;2-cyclobutyl-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]pyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 167711897

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide?
The IUPAC name of 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide (CID 167677599) is 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.COc1cncc(C(F)(F)C(=O)N[C@H](C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)C2CCCCC2)c1.C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)[C@@H](NC(=O)CC1CC1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide?
The InChIKey is VAYIVZRXIDIXLR-ADPHRIPASA-N. The full InChI is InChI=1S/C37H45F3N6O4.C34H41F3N8O5S.C34H48FN7O4.C33H45FN10O4/c1-23(32(43-31(47)20-24-11-12-24)35(49)46-17-15-45(2)16-18-46)27-13-14-30(29(38)21-27)42-34(48)33(26-8-4-3-5-9-26)44-36(50)37(39,40)28-10-6-7-25(19-28)22-41;1-20(28(41-30(46)27-19-39-43-51-27)32(48)45-13-11-44(2)12-14-45)22-9-10-26(25(35)15-22)40-31(47)29(21-7-5-4-6-8-21)42-33(49)34(36,37)23-16-24(50-3)18-38-17-23;1-4-42-28(14-15-36-42)32(44)39-31(24-8-6-5-7-9-24)33(45)37-27-13-12-25(21-26(27)35)22(2)30(38-29(43)20-23-10-11-23)34(46)41-18-16-40(3)17-19-41;1-5-44-26(13-14-36-44)30(45)39-29(22-9-7-6-8-10-22)32(47)37-25-12-11-23(19-24(25)34)21(2)28(33(48)43-17-15-41(3)16-18-43)38-31(46)27-20-35-40-42(27)4/h6-7,10,13-14,19,21,23-24,26,32-33H,3-5,8-9,11-12,15-18,20H2,1-2H3,(H,42,48)(H,43,47)(H,44,50);9-10,15-21,28-29H,4-8,11-14H2,1-3H3,(H,40,47)(H,41,46)(H,42,49);12-15,21-24,30-31H,4-11,16-20H2,1-3H3,(H,37,45)(H,38,43)(H,39,44);11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,37,47)(H,38,46)(H,39,45)/t23-,32+,33-;20-,28+,29-;22-,30+,31-;21-,28+,29-/m0000/s1.
What are the key properties of 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide?
2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide has a molecular weight of 2728.20 g/mol, XLogP of 13.89, 47 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2,2-difluoroacetamide;N-[(1S)-1-cyclohexyl-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-cyclohexyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]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]-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 167677599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).