N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide

C134H185F8N27O16 — CID 167549555

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-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)c2cccc(C#N)c2)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)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)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)c2ccnn2CC)C2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C35H43F3N6O4.C34H50FN7O4.C33H48FN7O4.C32H44F3N7O4/c1-4-29(45)41-30(33(47)44-17-15-43(3)16-18-44)22(2)25-13-14-28(27(36)20-25)40-32(46)31(24-10-6-5-7-11-24)42-34(48)35(37,38)26-12-8-9-23(19-26)21-39;1-6-29(43)38-30(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)31(24-11-9-7-8-10-12-24)39-32(44)28-15-16-36-42(28)22(2)3;1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-21(3)9-11-23)38-31(43)27-14-15-35-41(27)7-2;1-5-26(43)38-27(31(46)41-17-15-40(4)16-18-41)20(3)22-7-8-24(23(33)19-22)37-30(45)28(21-9-12-32(34,35)13-10-21)39-29(44)25-11-14-36-42(25)6-2/h8-9,12-14,19-20,22,24,30-31H,4-7,10-11,15-18H2,1-3H3,(H,40,46)(H,41,45)(H,42,48);13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);12-15,20-23,29-30H,6-11,16-19H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);7-8,11,14,19-21,27-28H,5-6,9-10,12-13,15-18H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t22-,30+,31-;23-,30+,31-;21?,22-,23?,29+,30-;20-,27+,28-/m0000/s1
InChIKeyCFQXUPFGFSNCBU-LHPSXKEOSA-N
MW2582.11 g/mol
LogP15.10
Rot. Bonds44

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide (PubChem CID 167549555) has the molecular formula C134H185F8N27O16 and a molecular weight of 2582.11 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide
PubChem CID167549555
Molecular FormulaC134H185F8N27O16
Molecular Weight2582.11 g/mol
Exact Mass2580.44
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-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)c2cccc(C#N)c2)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)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)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)c2ccnn2CC)C2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C35H43F3N6O4.C34H50FN7O4.C33H48FN7O4.C32H44F3N7O4/c1-4-29(45)41-30(33(47)44-17-15-43(3)16-18-44)22(2)25-13-14-28(27(36)20-25)40-32(46)31(24-10-6-5-7-11-24)42-34(48)35(37,38)26-12-8-9-23(19-26)21-39;1-6-29(43)38-30(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)31(24-11-9-7-8-10-12-24)39-32(44)28-15-16-36-42(28)22(2)3;1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-21(3)9-11-23)38-31(43)27-14-15-35-41(27)7-2;1-5-26(43)38-27(31(46)41-17-15-40(4)16-18-41)20(3)22-7-8-24(23(33)19-22)37-30(45)28(21-9-12-32(34,35)13-10-21)39-29(44)25-11-14-36-42(25)6-2/h8-9,12-14,19-20,22,24,30-31H,4-7,10-11,15-18H2,1-3H3,(H,40,46)(H,41,45)(H,42,48);13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);12-15,20-23,29-30H,6-11,16-19H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);7-8,11,14,19-21,27-28H,5-6,9-10,12-13,15-18H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t22-,30+,31-;23-,30+,31-;21?,22-,23?,29+,30-;20-,27+,28-/m0000/s1
InChIKeyCFQXUPFGFSNCBU-LHPSXKEOSA-N
XLogP15.10
TPSA520.65 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds44
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002582.11
LogP ≤ 515.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 154618421
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 154618486
N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 154677364
N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 154677550
N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024588
N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 155024683
N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 155024687
N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[(2-propan-2-ylpyrazole-3-carbonyl)amino]butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 155024832
N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 156189176
2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 156229763
N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 156707731
3,5-bis[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]benzamide;2,6-ditert-butyl-N-[1-[[4-(dimethylamino)phenyl]methylcarbamoyl]cyclohexyl]pyridine-4-carboxamide;2,6-ditert-butyl-N-[1-[(1,5-dimethylpyrazol-3-yl)methylcarbamoyl]cyclohexyl]pyridine-4-carboxamide;3,5-ditert-butyl-N-[1-(pyridin-4-ylcarbamoyl)cyclohexyl]benzamide
CID 157050831

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide (CID 167549555) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-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)c2cccc(C#N)c2)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)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)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)c2ccnn2CC)C2CCC(F)(F)CC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide?
The InChIKey is CFQXUPFGFSNCBU-LHPSXKEOSA-N. The full InChI is InChI=1S/C35H43F3N6O4.C34H50FN7O4.C33H48FN7O4.C32H44F3N7O4/c1-4-29(45)41-30(33(47)44-17-15-43(3)16-18-44)22(2)25-13-14-28(27(36)20-25)40-32(46)31(24-10-6-5-7-11-24)42-34(48)35(37,38)26-12-8-9-23(19-26)21-39;1-6-29(43)38-30(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)31(24-11-9-7-8-10-12-24)39-32(44)28-15-16-36-42(28)22(2)3;1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-21(3)9-11-23)38-31(43)27-14-15-35-41(27)7-2;1-5-26(43)38-27(31(46)41-17-15-40(4)16-18-41)20(3)22-7-8-24(23(33)19-22)37-30(45)28(21-9-12-32(34,35)13-10-21)39-29(44)25-11-14-36-42(25)6-2/h8-9,12-14,19-20,22,24,30-31H,4-7,10-11,15-18H2,1-3H3,(H,40,46)(H,41,45)(H,42,48);13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);12-15,20-23,29-30H,6-11,16-19H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);7-8,11,14,19-21,27-28H,5-6,9-10,12-13,15-18H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t22-,30+,31-;23-,30+,31-;21?,22-,23?,29+,30-;20-,27+,28-/m0000/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide?
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide has a molecular weight of 2582.11 g/mol, XLogP of 15.10, 44 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-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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-ylpyrazole-3-carboxamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-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]pyrazole-3-carboxamide is sourced from PubChem (CID 167549555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).