(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

C144H178F14N22O17 — CID 161472166

IUPAC(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(C(F)(F)F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C2CCc3ccccc32)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)[C@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C37H43F6N5O4.C36H45F6N5O5.C36H45FN6O4.C35H45FN6O4/c1-4-32(50)46-33(35(52)48-16-14-47(3)15-17-48)22(2)25-10-13-30(29(38)19-25)45-34(51)28(24-8-11-26(12-9-24)37(41,42)43)20-31(49)36(39,40)27-7-5-6-23(18-27)21-44;1-5-30(49)45-32(34(51)47-16-14-46(3)15-17-47)21(2)23-8-12-28(27(37)18-23)44-33(50)26(22-6-9-24(10-7-22)36(40,41)42)19-29(48)35(38,39)25-11-13-31(52-4)43-20-25;1-5-33(45)40-34(36(47)42-19-17-41(4)18-20-42)23(3)25-12-14-30(29(37)21-25)39-35(46)28(22-32(44)31-15-16-38-43(31)6-2)27-13-11-24-9-7-8-10-26(24)27;1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(23(3)25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h5-7,10,13,18-19,22,24,26,28,33H,4,8-9,11-12,14-17,20H2,1-3H3,(H,45,51)(H,46,50);8,11-13,18,20-22,24,26,32H,5-7,9-10,14-17,19H2,1-4H3,(H,44,50)(H,45,49);7-10,12,14-16,21,23,27-28,34H,5-6,11,13,17-20,22H2,1-4H3,(H,39,46)(H,40,45);8-16,21,23-24,27,33H,6-7,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t22-,24?,26?,28?,33+;21-,22?,24?,26-,32+;23-,27?,28?,34+;23-,24+,27?,33-/m0001/s1
InChIKeyWDFVCXPBOOOGCW-MTDBABPJSA-N
MW2755.12 g/mol
LogP20.64
Rot. Bonds50

About (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

(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 (PubChem CID 161472166) has the molecular formula C144H178F14N22O17 and a molecular weight of 2755.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161472166
Molecular FormulaC144H178F14N22O17
Molecular Weight2755.12 g/mol
Exact Mass2753.35
IUPAC Name(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(C(F)(F)F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C2CCc3ccccc32)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)[C@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C37H43F6N5O4.C36H45F6N5O5.C36H45FN6O4.C35H45FN6O4/c1-4-32(50)46-33(35(52)48-16-14-47(3)15-17-48)22(2)25-10-13-30(29(38)19-25)45-34(51)28(24-8-11-26(12-9-24)37(41,42)43)20-31(49)36(39,40)27-7-5-6-23(18-27)21-44;1-5-30(49)45-32(34(51)47-16-14-46(3)15-17-47)21(2)23-8-12-28(27(37)18-23)44-33(50)26(22-6-9-24(10-7-22)36(40,41)42)19-29(48)35(38,39)25-11-13-31(52-4)43-20-25;1-5-33(45)40-34(36(47)42-19-17-41(4)18-20-42)23(3)25-12-14-30(29(37)21-25)39-35(46)28(22-32(44)31-15-16-38-43(31)6-2)27-13-11-24-9-7-8-10-26(24)27;1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(23(3)25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h5-7,10,13,18-19,22,24,26,28,33H,4,8-9,11-12,14-17,20H2,1-3H3,(H,45,51)(H,46,50);8,11-13,18,20-22,24,26,32H,5-7,9-10,14-17,19H2,1-4H3,(H,44,50)(H,45,49);7-10,12,14-16,21,23,27-28,34H,5-6,11,13,17-20,22H2,1-4H3,(H,39,46)(H,40,45);8-16,21,23-24,27,33H,6-7,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t22-,24?,26?,28?,33+;21-,22?,24?,26-,32+;23-,27?,28?,34+;23-,24+,27?,33-/m0001/s1
InChIKeyWDFVCXPBOOOGCW-MTDBABPJSA-N
XLogP20.64
TPSA476.83 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds50
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002755.12
LogP ≤ 520.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze (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 with MolForge

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Related Compounds

(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)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-2-(4,4-dimethylcyclohexyl)-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]-2-[1-(4-fluorophenyl)ethyl]-4-oxobutanamide;2-[2-(2-ethylpyrazol-3-yl)-2-oxoethyl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylpentanamide
CID 157292115
(2S)-2-[(1S)-1-cyclohexylethyl]-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-oxopentanamide;(2S)-2-[(1S)-1-cyclohexylethyl]-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;N-[(3S,4R)-4-cyclohexyloxy-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopentan-3-yl]-2-ethylpyrazole-3-carboxamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[1-(4-fluorophenyl)ethyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 157450549
(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(2-cyclopropylacetyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-1-[[2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-fluoro-5-[2-[(1S)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]-2-(3-fluoro-5-methylphenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]acetamide
CID 157549720
5-[2-[(1S)-1-[[2-(9-cyano-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methoxy-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 157609576
CID 157894476
CID 157894476
CID 159037518
CID 159037518
(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
1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate
CID 159155140
CID 159495054
CID 159495054
(4R)-4-[3-[3-(2-cyclopropylacetyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-fluoro-5-[2-[(1S)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]-2-(3-fluoro-5-methylphenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 159518296
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-methoxy-5-methyl-3H-inden-1-yl)pentan-2-one;1-[(4R)-4-[3-(2-acetyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one
CID 159698683
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-methylquinolin-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2-methoxy-3-methyl-5H-cyclopenta[b]pyridin-7-yl)pentan-2-one
CID 160027296

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(C(F)(F)F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C2CCc3ccccc32)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)[C@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of (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?
The InChIKey is WDFVCXPBOOOGCW-MTDBABPJSA-N. The full InChI is InChI=1S/C37H43F6N5O4.C36H45F6N5O5.C36H45FN6O4.C35H45FN6O4/c1-4-32(50)46-33(35(52)48-16-14-47(3)15-17-48)22(2)25-10-13-30(29(38)19-25)45-34(51)28(24-8-11-26(12-9-24)37(41,42)43)20-31(49)36(39,40)27-7-5-6-23(18-27)21-44;1-5-30(49)45-32(34(51)47-16-14-46(3)15-17-47)21(2)23-8-12-28(27(37)18-23)44-33(50)26(22-6-9-24(10-7-22)36(40,41)42)19-29(48)35(38,39)25-11-13-31(52-4)43-20-25;1-5-33(45)40-34(36(47)42-19-17-41(4)18-20-42)23(3)25-12-14-30(29(37)21-25)39-35(46)28(22-32(44)31-15-16-38-43(31)6-2)27-13-11-24-9-7-8-10-26(24)27;1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(23(3)25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h5-7,10,13,18-19,22,24,26,28,33H,4,8-9,11-12,14-17,20H2,1-3H3,(H,45,51)(H,46,50);8,11-13,18,20-22,24,26,32H,5-7,9-10,14-17,19H2,1-4H3,(H,44,50)(H,45,49);7-10,12,14-16,21,23,27-28,34H,5-6,11,13,17-20,22H2,1-4H3,(H,39,46)(H,40,45);8-16,21,23-24,27,33H,6-7,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t22-,24?,26?,28?,33+;21-,22?,24?,26-,32+;23-,27?,28?,34+;23-,24+,27?,33-/m0001/s1.
What are the key properties of (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?
(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 has a molecular weight of 2755.12 g/mol, XLogP of 20.64, 50 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161472166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).