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

C141H192F8N24O17 — CID 167711645

IUPACN-[(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(OC)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cccn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cccn2CC2CC2)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C36H45F3N6O4.C36H51FN6O4.C35H47F3N6O5.C34H49FN6O4/c1-5-30(46)42-31(34(48)45-17-15-44(4)16-18-45)23(3)26-13-14-29(28(37)20-26)41-33(47)32(25-11-9-22(2)10-12-25)43-35(49)36(38,39)27-8-6-7-24(19-27)21-40;1-5-31(44)39-32(36(47)42-19-17-41(4)18-20-42)24(3)27-14-15-29(28(37)21-27)38-35(46)33(26-12-8-23(2)9-13-26)40-34(45)30-7-6-16-43(30)22-25-10-11-25;1-6-29(45)41-30(33(47)44-15-13-43(4)14-16-44)22(3)24-11-12-28(27(36)17-24)40-32(46)31(23-9-7-21(2)8-10-23)42-34(48)35(37,38)25-18-26(49-5)20-39-19-25;1-6-29(42)37-30(34(45)41-19-17-39(5)18-20-41)23(4)25-14-15-27(26(35)21-25)36-33(44)31(24-12-10-22(3)11-13-24)38-32(43)28-9-8-16-40(28)7-2/h6-8,13-14,19-20,22-23,25,31-32H,5,9-12,15-18H2,1-4H3,(H,41,47)(H,42,46)(H,43,49);6-7,14-16,21,23-26,32-33H,5,8-13,17-20,22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45);11-12,17-23,30-31H,6-10,13-16H2,1-5H3,(H,40,46)(H,41,45)(H,42,48);8-9,14-16,21-24,30-31H,6-7,10-13,17-20H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)/t22?,23-,25?,31+,32-;23?,24-,26?,32+,33-;21?,22-,23?,30+,31-;22?,23-,24?,30+,31-/m0000/s1
InChIKeyZXUCXHMTUSWFHV-VGCIUOSWSA-N
MW2647.22 g/mol
LogP16.91
Rot. Bonds46

About 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

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 (PubChem CID 167711645) has the molecular formula C141H192F8N24O17 and a molecular weight of 2647.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167711645
Molecular FormulaC141H192F8N24O17
Molecular Weight2647.22 g/mol
Exact Mass2645.48
IUPAC NameN-[(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(OC)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cccn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cccn2CC2CC2)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C36H45F3N6O4.C36H51FN6O4.C35H47F3N6O5.C34H49FN6O4/c1-5-30(46)42-31(34(48)45-17-15-44(4)16-18-45)23(3)26-13-14-29(28(37)20-26)41-33(47)32(25-11-9-22(2)10-12-25)43-35(49)36(38,39)27-8-6-7-24(19-27)21-40;1-5-31(44)39-32(36(47)42-19-17-41(4)18-20-42)24(3)27-14-15-29(28(37)21-27)38-35(46)33(26-12-8-23(2)9-13-26)40-34(45)30-7-6-16-43(30)22-25-10-11-25;1-6-29(45)41-30(33(47)44-15-13-43(4)14-16-44)22(3)24-11-12-28(27(36)17-24)40-32(46)31(23-9-7-21(2)8-10-23)42-34(48)35(37,38)25-18-26(49-5)20-39-19-25;1-6-29(42)37-30(34(45)41-19-17-39(5)18-20-41)23(4)25-14-15-27(26(35)21-25)36-33(44)31(24-12-10-22(3)11-13-24)38-32(43)28-9-8-16-40(28)7-2/h6-8,13-14,19-20,22-23,25,31-32H,5,9-12,15-18H2,1-4H3,(H,41,47)(H,42,46)(H,43,49);6-7,14-16,21,23-26,32-33H,5,8-13,17-20,22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45);11-12,17-23,30-31H,6-10,13-16H2,1-5H3,(H,40,46)(H,41,45)(H,42,48);8-9,14-16,21-24,30-31H,6-7,10-13,17-20H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)/t22?,23-,25?,31+,32-;23?,24-,26?,32+,33-;21?,22-,23?,30+,31-;22?,23-,24?,30+,31-/m0000/s1
InChIKeyZXUCXHMTUSWFHV-VGCIUOSWSA-N
XLogP16.91
TPSA499.17 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds46
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002647.22
LogP ≤ 516.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide;5-[4-(2-cyanophenyl)piperidin-4-yl]oxy-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide;N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-[4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide
CID 89725225
5-ethoxy-N-(4-piperidin-3-ylphenyl)pyridine-2-carboxamide;4-methyl-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-piperidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 157395037
(2S)-5-(3-cyanophenyl)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(5-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxobutanamide
CID 158222755
(2S)-5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxobutanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(5-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(3-propan-2-yl-1,2-oxazol-4-yl)butanamide
CID 159062612
CID 161204970
CID 161204970
(2S)-5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pentanamide;2-(2,3-dihydro-1H-inden-1-yl)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide
CID 161472166
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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 167675187
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
(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
N-[5-(5-cyano-3-pyridinyl)-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;4-(cyclohexylmethoxy)-N-[5-(6-ethyl-2-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide;N-[5-(5-ethyl-3-pyridinyl)-2-oxo-1H-pyridin-3-yl]-4-piperidin-1-ylbenzamide;N-[5-[6-[(2S)-2-(hydroxymethyl)-3-methylpentyl]-2-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-piperidin-1-ylbenzamide
CID 160106139
5-(1-benzyl-2,6-dimethylpiperidin-4-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-(2,6-dimethylpiperidin-4-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[1-[(5-ethoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[1-[(5-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[(4-oxocyclohexa-1,5-dien-1-yl)methyl]piperidin-4-yl]-3H-isoindol-1-one;4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrile
CID 165105980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncc(OC)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cccn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cccn2CC2CC2)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is ZXUCXHMTUSWFHV-VGCIUOSWSA-N. The full InChI is InChI=1S/C36H45F3N6O4.C36H51FN6O4.C35H47F3N6O5.C34H49FN6O4/c1-5-30(46)42-31(34(48)45-17-15-44(4)16-18-45)23(3)26-13-14-29(28(37)20-26)41-33(47)32(25-11-9-22(2)10-12-25)43-35(49)36(38,39)27-8-6-7-24(19-27)21-40;1-5-31(44)39-32(36(47)42-19-17-41(4)18-20-42)24(3)27-14-15-29(28(37)21-27)38-35(46)33(26-12-8-23(2)9-13-26)40-34(45)30-7-6-16-43(30)22-25-10-11-25;1-6-29(45)41-30(33(47)44-15-13-43(4)14-16-44)22(3)24-11-12-28(27(36)17-24)40-32(46)31(23-9-7-21(2)8-10-23)42-34(48)35(37,38)25-18-26(49-5)20-39-19-25;1-6-29(42)37-30(34(45)41-19-17-39(5)18-20-41)23(4)25-14-15-27(26(35)21-25)36-33(44)31(24-12-10-22(3)11-13-24)38-32(43)28-9-8-16-40(28)7-2/h6-8,13-14,19-20,22-23,25,31-32H,5,9-12,15-18H2,1-4H3,(H,41,47)(H,42,46)(H,43,49);6-7,14-16,21,23-26,32-33H,5,8-13,17-20,22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45);11-12,17-23,30-31H,6-10,13-16H2,1-5H3,(H,40,46)(H,41,45)(H,42,48);8-9,14-16,21-24,30-31H,6-7,10-13,17-20H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)/t22?,23-,25?,31+,32-;23?,24-,26?,32+,33-;21?,22-,23?,30+,31-;22?,23-,24?,30+,31-/m0000/s1.
What are the key properties of 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?
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 has a molecular weight of 2647.22 g/mol, XLogP of 16.91, 46 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167711645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).