N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

C144H129F20N35O6 — CID 159016749

IUPACN-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCOCCN(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)cc(C(F)(F)F)c1F.Cc1ccc(C(=O)Nc2cc(CN(C)C(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.Cc1ccc(C(=O)Nc2cc(CN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.Cc1ccc(C(=O)Nc2cc(CN3CCCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1
InChIInChI=1S/C30H27F4N7O.C29H27F4N7O2.C29H25F4N7O.C29H27F4N7O.C27H23F4N7O/c1-18-5-6-20(13-26(18)41-17-25(38-39-41)21-11-19-7-8-35-28(19)36-15-21)29(42)37-23-12-22(16-40-9-3-2-4-10-40)27(31)24(14-23)30(32,33)34;1-17-4-5-19(12-25(17)40-16-24(37-38-40)20-10-18-6-7-34-27(18)35-14-20)28(41)36-22-11-21(15-39(2)8-9-42-3)26(30)23(13-22)29(31,32)33;1-17-4-5-19(12-25(17)40-16-24(37-38-40)20-10-18-6-7-34-27(18)35-14-20)28(41)36-22-11-21(15-39-8-2-3-9-39)26(30)23(13-22)29(31,32)33;1-16(2)39(4)14-21-10-22(12-23(26(21)30)29(31,32)33)36-28(41)19-6-5-17(3)25(11-19)40-15-24(37-38-40)20-9-18-7-8-34-27(18)35-13-20;1-15-4-5-17(26(39)34-20-9-19(13-37(2)3)24(28)21(11-20)27(29,30)31)10-23(15)38-14-22(35-36-38)18-8-16-6-7-32-25(16)33-12-18/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,36)(H,37,42);4-7,10-14,16H,8-9,15H2,1-3H3,(H,34,35)(H,36,41);4-7,10-14,16H,2-3,8-9,15H2,1H3,(H,34,35)(H,36,41);5-13,15-16H,14H2,1-4H3,(H,34,35)(H,36,41);4-12,14H,13H2,1-3H3,(H,32,33)(H,34,39)
InChIKeyJTEMAADOTVWBOE-UHFFFAOYSA-N
MW2825.81 g/mol
LogP30.21
Rot. Bonds34

About N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 159016749) has the molecular formula C144H129F20N35O6 and a molecular weight of 2825.81 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID159016749
Molecular FormulaC144H129F20N35O6
Molecular Weight2825.81 g/mol
Exact Mass2824.05
IUPAC NameN-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCOCCN(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)cc(C(F)(F)F)c1F.Cc1ccc(C(=O)Nc2cc(CN(C)C(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.Cc1ccc(C(=O)Nc2cc(CN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.Cc1ccc(C(=O)Nc2cc(CN3CCCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1
InChIInChI=1S/C30H27F4N7O.C29H27F4N7O2.C29H25F4N7O.C29H27F4N7O.C27H23F4N7O/c1-18-5-6-20(13-26(18)41-17-25(38-39-41)21-11-19-7-8-35-28(19)36-15-21)29(42)37-23-12-22(16-40-9-3-2-4-10-40)27(31)24(14-23)30(32,33)34;1-17-4-5-19(12-25(17)40-16-24(37-38-40)20-10-18-6-7-34-27(18)35-14-20)28(41)36-22-11-21(15-39(2)8-9-42-3)26(30)23(13-22)29(31,32)33;1-17-4-5-19(12-25(17)40-16-24(37-38-40)20-10-18-6-7-34-27(18)35-14-20)28(41)36-22-11-21(15-39-8-2-3-9-39)26(30)23(13-22)29(31,32)33;1-16(2)39(4)14-21-10-22(12-23(26(21)30)29(31,32)33)36-28(41)19-6-5-17(3)25(11-19)40-15-24(37-38-40)20-9-18-7-8-34-27(18)35-13-20;1-15-4-5-17(26(39)34-20-9-19(13-37(2)3)24(28)21(11-20)27(29,30)31)10-23(15)38-14-22(35-36-38)18-8-16-6-7-32-25(16)33-12-18/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,36)(H,37,42);4-7,10-14,16H,8-9,15H2,1-3H3,(H,34,35)(H,36,41);4-7,10-14,16H,2-3,8-9,15H2,1H3,(H,34,35)(H,36,41);5-13,15-16H,14H2,1-4H3,(H,34,35)(H,36,41);4-12,14H,13H2,1-3H3,(H,32,33)(H,34,39)
InChIKeyJTEMAADOTVWBOE-UHFFFAOYSA-N
XLogP30.21
TPSA467.88 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002825.81
LogP ≤ 530.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Analyze N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide with MolForge

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Related Compounds

N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 25170189
N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366562
N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366572
N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366837
N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366849
4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366866
N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366910
N-[4-fluoro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 68275598
4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;3-[3-(dimethylamino)propylamino]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 89905037
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
N-[3-[2-[6-(1H-imidazol-2-yl)-4-[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]pyridin-3-yl]-3-[[2-(4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-b]pyridazin-8-yl]morpholin-2-yl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 130425808
3-[7-(difluoromethyl)-6-[1-[2-[[3-[6-[1-methyl-5-[[4-[2-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrazol-1-yl]methyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)indazole-5-carbonyl]amino]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)indazole-5-carboxamide
CID 132181733

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 159016749) is N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is COCCN(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)cc(C(F)(F)F)c1F.Cc1ccc(C(=O)Nc2cc(CN(C)C(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.Cc1ccc(C(=O)Nc2cc(CN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.Cc1ccc(C(=O)Nc2cc(CN3CCCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is JTEMAADOTVWBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N7O.C29H27F4N7O2.C29H25F4N7O.C29H27F4N7O.C27H23F4N7O/c1-18-5-6-20(13-26(18)41-17-25(38-39-41)21-11-19-7-8-35-28(19)36-15-21)29(42)37-23-12-22(16-40-9-3-2-4-10-40)27(31)24(14-23)30(32,33)34;1-17-4-5-19(12-25(17)40-16-24(37-38-40)20-10-18-6-7-34-27(18)35-14-20)28(41)36-22-11-21(15-39(2)8-9-42-3)26(30)23(13-22)29(31,32)33;1-17-4-5-19(12-25(17)40-16-24(37-38-40)20-10-18-6-7-34-27(18)35-14-20)28(41)36-22-11-21(15-39-8-2-3-9-39)26(30)23(13-22)29(31,32)33;1-16(2)39(4)14-21-10-22(12-23(26(21)30)29(31,32)33)36-28(41)19-6-5-17(3)25(11-19)40-15-24(37-38-40)20-9-18-7-8-34-27(18)35-13-20;1-15-4-5-17(26(39)34-20-9-19(13-37(2)3)24(28)21(11-20)27(29,30)31)10-23(15)38-14-22(35-36-38)18-8-16-6-7-32-25(16)33-12-18/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,36)(H,37,42);4-7,10-14,16H,8-9,15H2,1-3H3,(H,34,35)(H,36,41);4-7,10-14,16H,2-3,8-9,15H2,1H3,(H,34,35)(H,36,41);5-13,15-16H,14H2,1-4H3,(H,34,35)(H,36,41);4-12,14H,13H2,1-3H3,(H,32,33)(H,34,39).
What are the key properties of N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 2825.81 g/mol, XLogP of 30.21, 34 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 159016749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).