N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide

C140H178F14N24O19 — CID 167626491

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2conc2CC)C2CCc3ccccc32)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)c2ccc(OC)nc2)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@@H](NC(=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@@H](NC(=O)c2conc2C(C)C)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C36H42F6N6O4.C35H44F6N6O5.C35H43FN6O5.C34H49FN6O5/c1-4-29(49)45-30(33(51)48-16-14-47(3)15-17-48)21(2)24-10-13-28(27(37)19-24)44-32(50)31(23-8-11-25(12-9-23)36(40,41)42)46-34(52)35(38,39)26-7-5-6-22(18-26)20-43;1-5-27(48)44-29(32(50)47-16-14-46(3)15-17-47)20(2)22-8-12-26(25(36)18-22)43-31(49)30(21-6-9-23(10-7-21)35(39,40)41)45-33(51)34(37,38)24-11-13-28(52-4)42-19-24;1-5-28-26(20-47-40-28)33(44)39-32(25-13-11-22-9-7-8-10-24(22)25)34(45)37-29-14-12-23(19-27(29)36)21(3)31(38-30(43)6-2)35(46)42-17-15-41(4)16-18-42;1-7-28(42)37-30(34(45)41-16-14-40(6)15-17-41)22(5)24-12-13-27(26(35)18-24)36-33(44)31(23-10-8-21(4)9-11-23)38-32(43)25-19-46-39-29(25)20(2)3/h5-7,10,13,18-19,21,23,25,30-31H,4,8-9,11-12,14-17H2,1-3H3,(H,44,50)(H,45,49)(H,46,52);8,11-13,18-21,23,29-30H,5-7,9-10,14-17H2,1-4H3,(H,43,49)(H,44,48)(H,45,51);7-10,12,14,19-21,25,31-32H,5-6,11,13,15-18H2,1-4H3,(H,37,45)(H,38,43)(H,39,44);12-13,18-23,30-31H,7-11,14-17H2,1-6H3,(H,36,44)(H,37,42)(H,38,43)/t21-,23?,25?,30+,31-;20-,21?,23?,29+,30-;21-,25?,31+,32?;21?,22-,23?,30+,31-/m0000/s1
InChIKeyNEEMNIARIZQBBW-XWOSDQHHSA-N
MW2767.08 g/mol
LogP17.53
Rot. Bonds45

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 167626491) has the molecular formula C140H178F14N24O19 and a molecular weight of 2767.08 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID167626491
Molecular FormulaC140H178F14N24O19
Molecular Weight2767.08 g/mol
Exact Mass2765.35
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2conc2CC)C2CCc3ccccc32)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)c2ccc(OC)nc2)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@@H](NC(=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@@H](NC(=O)c2conc2C(C)C)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C36H42F6N6O4.C35H44F6N6O5.C35H43FN6O5.C34H49FN6O5/c1-4-29(49)45-30(33(51)48-16-14-47(3)15-17-48)21(2)24-10-13-28(27(37)19-24)44-32(50)31(23-8-11-25(12-9-23)36(40,41)42)46-34(52)35(38,39)26-7-5-6-22(18-26)20-43;1-5-27(48)44-29(32(50)47-16-14-46(3)15-17-47)20(2)22-8-12-26(25(36)18-22)43-31(49)30(21-6-9-23(10-7-21)35(39,40)41)45-33(51)34(37,38)24-11-13-28(52-4)42-19-24;1-5-28-26(20-47-40-28)33(44)39-32(25-13-11-22-9-7-8-10-24(22)25)34(45)37-29-14-12-23(19-27(29)36)21(3)31(38-30(43)6-2)35(46)42-17-15-41(4)16-18-42;1-7-28(42)37-30(34(45)41-16-14-40(6)15-17-41)22(5)24-12-13-27(26(35)18-24)36-33(44)31(23-10-8-21(4)9-11-23)38-32(43)25-19-46-39-29(25)20(2)3/h5-7,10,13,18-19,21,23,25,30-31H,4,8-9,11-12,14-17H2,1-3H3,(H,44,50)(H,45,49)(H,46,52);8,11-13,18-21,23,29-30H,5-7,9-10,14-17H2,1-4H3,(H,43,49)(H,44,48)(H,45,51);7-10,12,14,19-21,25,31-32H,5-6,11,13,15-18H2,1-4H3,(H,37,45)(H,38,43)(H,39,44);12-13,18-23,30-31H,7-11,14-17H2,1-6H3,(H,36,44)(H,37,42)(H,38,43)/t21-,23?,25?,30+,31-;20-,21?,23?,29+,30-;21-,25?,31+,32?;21?,22-,23?,30+,31-/m0000/s1
InChIKeyNEEMNIARIZQBBW-XWOSDQHHSA-N
XLogP17.53
TPSA541.37 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds45
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002767.08
LogP ≤ 517.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide
CID 162025617
(3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide;2-cyclopropyl-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-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide;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]-3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxamide
CID 167614355
(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;N-[(1S)-1-cycloheptyl-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 167668387

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-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide (CID 167626491) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2conc2CC)C2CCc3ccccc32)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)c2ccc(OC)nc2)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@@H](NC(=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@@H](NC(=O)c2conc2C(C)C)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-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is NEEMNIARIZQBBW-XWOSDQHHSA-N. The full InChI is InChI=1S/C36H42F6N6O4.C35H44F6N6O5.C35H43FN6O5.C34H49FN6O5/c1-4-29(49)45-30(33(51)48-16-14-47(3)15-17-48)21(2)24-10-13-28(27(37)19-24)44-32(50)31(23-8-11-25(12-9-23)36(40,41)42)46-34(52)35(38,39)26-7-5-6-22(18-26)20-43;1-5-27(48)44-29(32(50)47-16-14-46(3)15-17-47)20(2)22-8-12-26(25(36)18-22)43-31(49)30(21-6-9-23(10-7-21)35(39,40)41)45-33(51)34(37,38)24-11-13-28(52-4)42-19-24;1-5-28-26(20-47-40-28)33(44)39-32(25-13-11-22-9-7-8-10-24(22)25)34(45)37-29-14-12-23(19-27(29)36)21(3)31(38-30(43)6-2)35(46)42-17-15-41(4)16-18-42;1-7-28(42)37-30(34(45)41-16-14-40(6)15-17-41)22(5)24-12-13-27(26(35)18-24)36-33(44)31(23-10-8-21(4)9-11-23)38-32(43)25-19-46-39-29(25)20(2)3/h5-7,10,13,18-19,21,23,25,30-31H,4,8-9,11-12,14-17H2,1-3H3,(H,44,50)(H,45,49)(H,46,52);8,11-13,18-21,23,29-30H,5-7,9-10,14-17H2,1-4H3,(H,43,49)(H,44,48)(H,45,51);7-10,12,14,19-21,25,31-32H,5-6,11,13,15-18H2,1-4H3,(H,37,45)(H,38,43)(H,39,44);12-13,18-23,30-31H,7-11,14-17H2,1-6H3,(H,36,44)(H,37,42)(H,38,43)/t21-,23?,25?,30+,31-;20-,21?,23?,29+,30-;21-,25?,31+,32?;21?,22-,23?,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-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 2767.08 g/mol, XLogP of 17.53, 45 rotatable bonds, 12 hydrogen bond donors, and 27 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-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[1-(2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;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]-3-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 167626491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).