1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

C135H128F20N34O5S — CID 161092986

IUPAC1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2F)CC1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/2C28H27F4N7O.C27H25F4N7O.C26H25F4N7O.C26H24F4N6OS/c1-18-4-5-19(10-25(18)39-16-24(36-37-39)21-14-33-17-34-15-21)11-26(40)20-12-22(28(30,31)32)27(29)23(13-20)35-6-9-38-7-2-3-8-38;1-3-37-6-8-38(9-7-37)25-13-20(12-22(27(25)29)28(30,31)32)26(40)11-19-5-4-18(2)24(10-19)39-16-23(35-36-39)21-14-33-17-34-15-21;1-17-3-4-18(9-23(17)38-15-22(34-35-38)20-13-32-16-33-14-20)10-25(39)19-11-21(27(29,30)31)26(28)24(12-19)37-7-5-36(2)6-8-37;1-16-4-5-17(8-23(16)37-14-22(34-35-37)19-12-31-15-32-13-19)9-24(38)18-10-20(26(28,29)30)25(27)21(11-18)33-6-7-36(2)3;1-16-3-4-17(9-21(16)36-14-20(32-33-36)24-13-31-15-38-24)10-23(37)18-11-19(26(28,29)30)25(27)22(12-18)35-7-5-34(2)6-8-35/h4-5,10,12-17,35H,2-3,6-9,11H2,1H3;4-5,10,12-17H,3,6-9,11H2,1-2H3;3-4,9,11-16H,5-8,10H2,1-2H3;4-5,8,10-15,33H,6-7,9H2,1-3H3;3-4,9,11-15H,5-8,10H2,1-2H3
InChIKeyUHKRFOCDVHFXGA-UHFFFAOYSA-N
MW2718.77 g/mol
LogP23.87
Rot. Bonds37

About 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (PubChem CID 161092986) has the molecular formula C135H128F20N34O5S and a molecular weight of 2718.77 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
PubChem CID161092986
Molecular FormulaC135H128F20N34O5S
Molecular Weight2718.77 g/mol
Exact Mass2717.02
IUPAC Name1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2F)CC1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/2C28H27F4N7O.C27H25F4N7O.C26H25F4N7O.C26H24F4N6OS/c1-18-4-5-19(10-25(18)39-16-24(36-37-39)21-14-33-17-34-15-21)11-26(40)20-12-22(28(30,31)32)27(29)23(13-20)35-6-9-38-7-2-3-8-38;1-3-37-6-8-38(9-7-37)25-13-20(12-22(27(25)29)28(30,31)32)26(40)11-19-5-4-18(2)24(10-19)39-16-23(35-36-39)21-14-33-17-34-15-21;1-17-3-4-18(9-23(17)38-15-22(34-35-38)20-13-32-16-33-14-20)10-25(39)19-11-21(27(29,30)31)26(28)24(12-19)37-7-5-36(2)6-8-37;1-16-4-5-17(8-23(16)37-14-22(34-35-37)19-12-31-15-32-13-19)9-24(38)18-10-20(26(28,29)30)25(27)21(11-18)33-6-7-36(2)3;1-16-3-4-17(9-21(16)36-14-20(32-33-36)24-13-31-15-38-24)10-23(37)18-11-19(26(28,29)30)25(27)22(12-18)35-7-5-34(2)6-8-35/h4-5,10,12-17,35H,2-3,6-9,11H2,1H3;4-5,10,12-17H,3,6-9,11H2,1-2H3;3-4,9,11-16H,5-8,10H2,1-2H3;4-5,8,10-15,33H,6-7,9H2,1-3H3;3-4,9,11-15H,5-8,10H2,1-2H3
InChIKeyUHKRFOCDVHFXGA-UHFFFAOYSA-N
XLogP23.87
TPSA404.89 Ų
H-Bond Donors2
H-Bond Acceptors40
Rotatable Bonds37
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002718.77
LogP ≤ 523.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1040

Analyze 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(4-Methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone
CID 58366921
N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 87795823
6-(4-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-8-phenyl-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[5-methyl-1-(2-methyl-1,2,4-triazol-3-yl)imidazol-4-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 157062439
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 157286624
1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-(4-tert-butylphenyl)ethanone;1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-(3-piperidin-1-ylphenyl)ethanone;1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-(4-piperidin-1-ylphenyl)ethanone;N-[6-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
CID 157294676
N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 157407492
1-[2-[1-[2-(4-fluorophenyl)ethyl]triazol-4-yl]-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylpropan-1-one;3-[(4-fluorophenyl)methyl]-1-[5-methyl-4-(3-phenylpropanoyl)-1H-imidazol-2-yl]piperidin-2-one;3-[(4-fluorophenyl)methyl]-1-[4-methyl-5-(3-pyridin-3-ylpropanoyl)-1,3-thiazol-2-yl]pyrrolidin-2-one;3-(4-fluorophenyl)-1-[1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazol-4-yl]propan-1-one;1-[4-methyl-2-[1-[2-(N-methylanilino)ethyl]pyrazol-3-yl]-1,3-thiazol-5-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-2-[6-(2-phenylethyl)pyrazin-2-yl]-1,3-thiazol-5-yl]-3-phenylpropan-1-one;1-[4-methyl-5-(3-pyridin-3-ylpropanoyl)-1,3-thiazol-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-one
CID 157491500
1-[3-tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 157819885
N-[6-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]cyclopropanecarboxamide;N-[6-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[3-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[3-[(3-methylphenyl)carbamoyl]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]piperidine-4-carboxamide;N-(3-methylphenyl)-3-[2-(piperidin-4-ylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide
CID 158042459
2-[3-[4-[2-[3-(Dimethylamino)propyl]-1,3-thiazol-5-yl]triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[3-[4-(2-ethyl-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(2-methylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone;1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone
CID 158061171
1-[3-Fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(3-fluoro-2-pyridinyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158079777
1-[4-[4-(Difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-[2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]ethanone;2-[2-(2,5-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1-[1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazol-5-yl]ethanone;2-(3-fluoro-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)-1-[1-methyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazol-5-yl]ethanone;1-[1-methyl-4-(1-methylimidazol-4-yl)pyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)ethanone;1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)ethanone
CID 158442581

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (CID 161092986) is 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is CCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2F)CC1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The InChIKey is UHKRFOCDVHFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H27F4N7O.C27H25F4N7O.C26H25F4N7O.C26H24F4N6OS/c1-18-4-5-19(10-25(18)39-16-24(36-37-39)21-14-33-17-34-15-21)11-26(40)20-12-22(28(30,31)32)27(29)23(13-20)35-6-9-38-7-2-3-8-38;1-3-37-6-8-38(9-7-37)25-13-20(12-22(27(25)29)28(30,31)32)26(40)11-19-5-4-18(2)24(10-19)39-16-23(35-36-39)21-14-33-17-34-15-21;1-17-3-4-18(9-23(17)38-15-22(34-35-38)20-13-32-16-33-14-20)10-25(39)19-11-21(27(29,30)31)26(28)24(12-19)37-7-5-36(2)6-8-37;1-16-4-5-17(8-23(16)37-14-22(34-35-37)19-12-31-15-32-13-19)9-24(38)18-10-20(26(28,29)30)25(27)21(11-18)33-6-7-36(2)3;1-16-3-4-17(9-21(16)36-14-20(32-33-36)24-13-31-15-38-24)10-23(37)18-11-19(26(28,29)30)25(27)22(12-18)35-7-5-34(2)6-8-35/h4-5,10,12-17,35H,2-3,6-9,11H2,1H3;4-5,10,12-17H,3,6-9,11H2,1-2H3;3-4,9,11-16H,5-8,10H2,1-2H3;4-5,8,10-15,33H,6-7,9H2,1-3H3;3-4,9,11-15H,5-8,10H2,1-2H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone has a molecular weight of 2718.77 g/mol, XLogP of 23.87, 37 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone;1-[4-fluoro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 161092986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).