N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone

C182H152Cl5F15N28O20S — CID 159817548

IUPACN-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone
SMILESCOc1ccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.Cc1cccc(CC(=O)c2cccc(C(=O)Cc3cnc(Nc4ccc(S(=O)(=O)CCCN5CCCC5)cc4)nc3)c2)c1.O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H36N4O4S.C33H22ClF3N4O4.2C31H28ClF3N6O3.C27H20ClF3N4O3.C26H18ClF3N4O3/c1-25-7-4-8-26(19-25)20-32(39)28-9-5-10-29(22-28)33(40)21-27-23-35-34(36-24-27)37-30-11-13-31(14-12-30)43(41,42)18-6-17-38-15-2-3-16-38;34-28-14-11-25(40-30(43)22-7-4-8-23(16-22)33(35,36)37)17-27(28)29(42)15-20-18-38-32(39-19-20)41-24-9-12-26(13-10-24)45-31(44)21-5-2-1-3-6-21;32-26-10-9-24(38-28(42)20-5-3-6-22(15-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-7-4-8-25(16-23)44-14-13-41-11-1-2-12-41;32-26-11-8-24(38-28(42)20-4-3-5-22(16-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-6-9-25(10-7-23)44-15-14-41-12-1-2-13-41;1-38-21-8-5-19(6-9-21)35-26-32-14-16(15-33-26)11-24(36)22-13-20(7-10-23(22)28)34-25(37)17-3-2-4-18(12-17)27(29,30)31;27-22-9-6-19(33-24(37)16-2-1-3-17(11-16)26(28,29)30)12-21(22)23(36)10-15-13-31-25(32-14-15)34-18-4-7-20(35)8-5-18/h4-5,7-14,19,22-24H,2-3,6,15-18,20-21H2,1H3,(H,35,36,37);1-14,16-19H,15H2,(H,40,43)(H,38,39,41);3-10,15-19H,1-2,11-14H2,(H,38,42)(H,40,43)(H,36,37,39);3-11,16-19H,1-2,12-15H2,(H,38,42)(H,40,43)(H,36,37,39);2-10,12-15H,11H2,1H3,(H,34,37)(H,32,33,35);1-9,11-14,35H,10H2,(H,33,37)(H,31,32,34)
InChIKeyNLUPBHMZFDRTRV-UHFFFAOYSA-N
MW3545.70 g/mol
LogP40.03
Rot. Bonds57

About N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone

N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone (PubChem CID 159817548) has the molecular formula C182H152Cl5F15N28O20S and a molecular weight of 3545.70 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone
PubChem CID159817548
Molecular FormulaC182H152Cl5F15N28O20S
Molecular Weight3545.70 g/mol
Exact Mass3540.97
IUPAC NameN-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone
SMILESCOc1ccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.Cc1cccc(CC(=O)c2cccc(C(=O)Cc3cnc(Nc4ccc(S(=O)(=O)CCCN5CCCC5)cc4)nc3)c2)c1.O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H36N4O4S.C33H22ClF3N4O4.2C31H28ClF3N6O3.C27H20ClF3N4O3.C26H18ClF3N4O3/c1-25-7-4-8-26(19-25)20-32(39)28-9-5-10-29(22-28)33(40)21-27-23-35-34(36-24-27)37-30-11-13-31(14-12-30)43(41,42)18-6-17-38-15-2-3-16-38;34-28-14-11-25(40-30(43)22-7-4-8-23(16-22)33(35,36)37)17-27(28)29(42)15-20-18-38-32(39-19-20)41-24-9-12-26(13-10-24)45-31(44)21-5-2-1-3-6-21;32-26-10-9-24(38-28(42)20-5-3-6-22(15-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-7-4-8-25(16-23)44-14-13-41-11-1-2-12-41;32-26-11-8-24(38-28(42)20-4-3-5-22(16-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-6-9-25(10-7-23)44-15-14-41-12-1-2-13-41;1-38-21-8-5-19(6-9-21)35-26-32-14-16(15-33-26)11-24(36)22-13-20(7-10-23(22)28)34-25(37)17-3-2-4-18(12-17)27(29,30)31;27-22-9-6-19(33-24(37)16-2-1-3-17(11-16)26(28,29)30)12-21(22)23(36)10-15-13-31-25(32-14-15)34-18-4-7-20(35)8-5-18/h4-5,7-14,19,22-24H,2-3,6,15-18,20-21H2,1H3,(H,35,36,37);1-14,16-19H,15H2,(H,40,43)(H,38,39,41);3-10,15-19H,1-2,11-14H2,(H,38,42)(H,40,43)(H,36,37,39);3-11,16-19H,1-2,12-15H2,(H,38,42)(H,40,43)(H,36,37,39);2-10,12-15H,11H2,1H3,(H,34,37)(H,32,33,35);1-9,11-14,35H,10H2,(H,33,37)(H,31,32,34)
InChIKeyNLUPBHMZFDRTRV-UHFFFAOYSA-N
XLogP40.03
TPSA633.99 Ų
H-Bond Donors14
H-Bond Acceptors41
Rotatable Bonds57
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003545.70
LogP ≤ 540.03
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone with MolForge

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Related Compounds

2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 159214166
2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
CID 159582056
2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 159811816
2-chloro-5-[(3-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]benzamide;2-chloro-5-[(4-methoxybenzoyl)amino]-N-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]benzamide;N-[4-chloro-3-[[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 160069308
N-(2-chloro-5-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxamide;2-chloro-5-hydroxy-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2,6-dichloro-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide;2,6-dichloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide;3-hydroxy-2-methyl-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide;3-isocyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzamide
CID 160206145

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone?
The IUPAC name of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone (CID 159817548) is N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone.
What is the SMILES notation for N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone?
The canonical SMILES for N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone is COc1ccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.Cc1cccc(CC(=O)c2cccc(C(=O)Cc3cnc(Nc4ccc(S(=O)(=O)CCCN5CCCC5)cc4)nc3)c2)c1.O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone?
The InChIKey is NLUPBHMZFDRTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4S.C33H22ClF3N4O4.2C31H28ClF3N6O3.C27H20ClF3N4O3.C26H18ClF3N4O3/c1-25-7-4-8-26(19-25)20-32(39)28-9-5-10-29(22-28)33(40)21-27-23-35-34(36-24-27)37-30-11-13-31(14-12-30)43(41,42)18-6-17-38-15-2-3-16-38;34-28-14-11-25(40-30(43)22-7-4-8-23(16-22)33(35,36)37)17-27(28)29(42)15-20-18-38-32(39-19-20)41-24-9-12-26(13-10-24)45-31(44)21-5-2-1-3-6-21;32-26-10-9-24(38-28(42)20-5-3-6-22(15-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-7-4-8-25(16-23)44-14-13-41-11-1-2-12-41;32-26-11-8-24(38-28(42)20-4-3-5-22(16-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-6-9-25(10-7-23)44-15-14-41-12-1-2-13-41;1-38-21-8-5-19(6-9-21)35-26-32-14-16(15-33-26)11-24(36)22-13-20(7-10-23(22)28)34-25(37)17-3-2-4-18(12-17)27(29,30)31;27-22-9-6-19(33-24(37)16-2-1-3-17(11-16)26(28,29)30)12-21(22)23(36)10-15-13-31-25(32-14-15)34-18-4-7-20(35)8-5-18/h4-5,7-14,19,22-24H,2-3,6,15-18,20-21H2,1H3,(H,35,36,37);1-14,16-19H,15H2,(H,40,43)(H,38,39,41);3-10,15-19H,1-2,11-14H2,(H,38,42)(H,40,43)(H,36,37,39);3-11,16-19H,1-2,12-15H2,(H,38,42)(H,40,43)(H,36,37,39);2-10,12-15H,11H2,1H3,(H,34,37)(H,32,33,35);1-9,11-14,35H,10H2,(H,33,37)(H,31,32,34).
What are the key properties of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone?
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone has a molecular weight of 3545.70 g/mol, XLogP of 40.03, 57 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone is sourced from PubChem (CID 159817548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).