N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide

C137H193F6N23O18 — CID 167610129

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCCCC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cccn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)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)c2coc3cc(OC)ccc23)C2CCCCC2)c(F)c1
InChIInChI=1S/C36H46FN5O6.C34H50F3N5O4.C34H50FN7O4.C33H47FN6O4/c1-5-31(43)39-32(36(46)42-17-15-41(3)16-18-42)22(2)24-11-14-29(28(37)19-24)38-35(45)33(23-9-7-6-8-10-23)40-34(44)27-21-48-30-20-25(47-4)12-13-26(27)30;1-4-28(43)39-29(32(45)42-19-17-41(3)18-20-42)22(2)24-15-16-27(26(35)21-24)38-31(44)30(23-11-7-5-8-12-23)40-33(46)34(36,37)25-13-9-6-10-14-25;1-7-29(43)38-30(34(46)41-18-16-40(6)17-19-41)23(5)25-12-13-27(26(35)20-25)37-33(45)31(24-10-8-22(4)9-11-24)39-32(44)28-14-15-36-42(28)21(2)3;1-5-28(41)36-29(33(44)40-19-17-38(4)18-20-40)22(3)24-14-15-26(25(34)21-24)35-32(43)30(23-11-8-7-9-12-23)37-31(42)27-13-10-16-39(27)6-2/h11-14,19-23,32-33H,5-10,15-18H2,1-4H3,(H,38,45)(H,39,43)(H,40,44);15-16,21-23,25,29-30H,4-14,17-20H2,1-3H3,(H,38,44)(H,39,43)(H,40,46);12-15,20-24,30-31H,7-11,16-19H2,1-6H3,(H,37,45)(H,38,43)(H,39,44);10,13-16,21-23,29-30H,5-9,11-12,17-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,32+,33-;22-,29+,30-;22?,23-,24?,30+,31-;22-,29+,30-/m0000/s1
InChIKeyKXRZVXVEHHGGMV-RUEMMHSMSA-N
MW2564.18 g/mol
LogP17.16
Rot. Bonds44

About N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167610129) has the molecular formula C137H193F6N23O18 and a molecular weight of 2564.18 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID167610129
Molecular FormulaC137H193F6N23O18
Molecular Weight2564.18 g/mol
Exact Mass2562.48
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCCCC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cccn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)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)c2coc3cc(OC)ccc23)C2CCCCC2)c(F)c1
InChIInChI=1S/C36H46FN5O6.C34H50F3N5O4.C34H50FN7O4.C33H47FN6O4/c1-5-31(43)39-32(36(46)42-17-15-41(3)16-18-42)22(2)24-11-14-29(28(37)19-24)38-35(45)33(23-9-7-6-8-10-23)40-34(44)27-21-48-30-20-25(47-4)12-13-26(27)30;1-4-28(43)39-29(32(45)42-19-17-41(3)18-20-42)22(2)24-15-16-27(26(35)21-24)38-31(44)30(23-11-7-5-8-12-23)40-33(46)34(36,37)25-13-9-6-10-14-25;1-7-29(43)38-30(34(46)41-18-16-40(6)17-19-41)23(5)25-12-13-27(26(35)20-25)37-33(45)31(24-10-8-22(4)9-11-24)39-32(44)28-14-15-36-42(28)21(2)3;1-5-28(41)36-29(33(44)40-19-17-38(4)18-20-40)22(3)24-14-15-26(25(34)21-24)35-32(43)30(23-11-8-7-9-12-23)37-31(42)27-13-10-16-39(27)6-2/h11-14,19-23,32-33H,5-10,15-18H2,1-4H3,(H,38,45)(H,39,43)(H,40,44);15-16,21-23,25,29-30H,4-14,17-20H2,1-3H3,(H,38,44)(H,39,43)(H,40,46);12-15,20-24,30-31H,7-11,16-19H2,1-6H3,(H,37,45)(H,38,43)(H,39,44);10,13-16,21-23,29-30H,5-9,11-12,17-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,32+,33-;22-,29+,30-;22?,23-,24?,30+,31-;22-,29+,30-/m0000/s1
InChIKeyKXRZVXVEHHGGMV-RUEMMHSMSA-N
XLogP17.16
TPSA488.52 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002564.18
LogP ≤ 517.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(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
2,4-diethyl-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]furan-3-carboxamide;2-(difluoromethyl)-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-methylfuran-3-carboxamide;1-ethyl-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxamide;N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,4-dimethylfuran-3-carboxamide;N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-methyl-2-propan-2-ylfuran-3-carboxamide;N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 158749353
CID 160902203
CID 160902203
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide
CID 162062253
3-[4-[3,3-difluoro-1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylidene]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 164950768
CID 167591373
CID 167591373
[5-[6-[[3-[(4-Acetylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-3-pyridinyl]pyrazol-1-yl] thiohypofluorite;ethane;1-piperazin-1-ylethanone;sulfane
CID 145704327
4-[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]-N-[4-[4-(2,4-dioxocyclohexyl)-3-oxopiperazin-1-yl]-4-oxobutyl]butanamide;4-[4-(4,6-dimethyl-5-methylidenepyrazin-2-yl)-2,6-dimethoxyphenyl]-N-[4-[4-(2,4-dioxocyclohexyl)-3-oxopiperazin-1-yl]-4-oxobutyl]butanamide;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[4-[4-(2,4-dioxocyclohexyl)-3-oxopiperazin-1-yl]-4-oxobutyl]butanamide;4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[4-[4-(2,4-dioxocyclohexyl)-3-oxopiperazin-1-yl]-4-oxobutyl]butanamide
CID 157311218
4-[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]-N-[2-[3-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-3-oxopropoxy]ethyl]butanamide;4-[4-(4,6-dimethyl-5-methylidenepyrazin-2-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-3-oxopropoxy]ethyl]butanamide;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-3-oxopropoxy]ethyl]butanamide;4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[4-(2,6-dioxopiperidin-3-yl)-3-oxopiperazin-1-yl]-3-oxopropoxy]ethyl]butanamide
CID 157712387
4-[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperazin-1-yl]propyl]butanamide;4-[4-(1,5-dimethyl-6-methylidene-3-pyridinyl)-2,6-dimethoxyphenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperazin-1-yl]propyl]butanamide;4-[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperazin-1-yl]propyl]butanamide;4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperazin-1-yl]propyl]butanamide
CID 158155782
(2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 160533970
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-cyclopentylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 167554698

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide (CID 167610129) is N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-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)C2CCCCC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cccn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)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)c2coc3cc(OC)ccc23)C2CCCCC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is KXRZVXVEHHGGMV-RUEMMHSMSA-N. The full InChI is InChI=1S/C36H46FN5O6.C34H50F3N5O4.C34H50FN7O4.C33H47FN6O4/c1-5-31(43)39-32(36(46)42-17-15-41(3)16-18-42)22(2)24-11-14-29(28(37)19-24)38-35(45)33(23-9-7-6-8-10-23)40-34(44)27-21-48-30-20-25(47-4)12-13-26(27)30;1-4-28(43)39-29(32(45)42-19-17-41(3)18-20-42)22(2)24-15-16-27(26(35)21-24)38-31(44)30(23-11-7-5-8-12-23)40-33(46)34(36,37)25-13-9-6-10-14-25;1-7-29(43)38-30(34(46)41-18-16-40(6)17-19-41)23(5)25-12-13-27(26(35)20-25)37-33(45)31(24-10-8-22(4)9-11-24)39-32(44)28-14-15-36-42(28)21(2)3;1-5-28(41)36-29(33(44)40-19-17-38(4)18-20-40)22(3)24-14-15-26(25(34)21-24)35-32(43)30(23-11-8-7-9-12-23)37-31(42)27-13-10-16-39(27)6-2/h11-14,19-23,32-33H,5-10,15-18H2,1-4H3,(H,38,45)(H,39,43)(H,40,44);15-16,21-23,25,29-30H,4-14,17-20H2,1-3H3,(H,38,44)(H,39,43)(H,40,46);12-15,20-24,30-31H,7-11,16-19H2,1-6H3,(H,37,45)(H,38,43)(H,39,44);10,13-16,21-23,29-30H,5-9,11-12,17-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,32+,33-;22-,29+,30-;22?,23-,24?,30+,31-;22-,29+,30-/m0000/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 2564.18 g/mol, XLogP of 17.16, 44 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-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-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]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167610129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).