3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C153H156F15N35O11 — CID 159391843

IUPAC3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOCCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)c1OC.COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3ccc(NC(C)=O)nc3)nn2)c1.COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.COc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C32H35F3N8O.C31H31F3N8O2.C30H30F3N7O3.C30H31F3N6O3.C30H29F3N6O2/c1-22-5-6-24(31(44)37-27-14-23(20-41-7-3-4-8-41)13-26(17-27)32(33,34)35)16-30(22)43-21-29(38-39-43)25-15-28(19-36-18-25)42-11-9-40(2)10-12-42;1-19-4-5-21(14-27(19)42-18-26(38-39-42)22-12-20-6-7-35-29(20)36-16-22)30(43)37-25-15-24(31(32,33)34)13-23(28(25)44-3)17-41-10-8-40(2)9-11-41;1-18-5-6-20(13-26(18)40-17-25(37-38-40)21-11-19-7-8-34-28(19)35-15-21)29(41)36-24-14-23(30(31,32)33)12-22(27(24)43-4)16-39(2)9-10-42-3;1-17(2)6-8-20-12-23(30(31,32)33)14-24(28(20)42-5)36-29(41)21-9-7-18(3)26(13-21)39-16-25(37-38-39)22-10-11-27(34-15-22)35-19(4)40;1-17(2)5-7-19-12-23(30(31,32)33)14-24(27(19)41-4)36-29(40)21-8-6-18(3)26(13-21)39-16-25(37-38-39)22-11-20-9-10-34-28(20)35-15-22/h5-6,13-19,21H,3-4,7-12,20H2,1-2H3,(H,37,44);4-7,12-16,18H,8-11,17H2,1-3H3,(H,35,36)(H,37,43);5-8,11-15,17H,9-10,16H2,1-4H3,(H,34,35)(H,36,41);7,9-17H,6,8H2,1-5H3,(H,36,41)(H,34,35,40);6,8-17H,5,7H2,1-4H3,(H,34,35)(H,36,40)
InChIKeyLMFGBEFGBPADNC-UHFFFAOYSA-N
MW2946.13 g/mol
LogP29.33
Rot. Bonds41

About 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 159391843) has the molecular formula C153H156F15N35O11 and a molecular weight of 2946.13 g/mol. Its IUPAC name is 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID159391843
Molecular FormulaC153H156F15N35O11
Molecular Weight2946.13 g/mol
Exact Mass2944.25
IUPAC Name3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOCCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)c1OC.COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3ccc(NC(C)=O)nc3)nn2)c1.COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.COc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C32H35F3N8O.C31H31F3N8O2.C30H30F3N7O3.C30H31F3N6O3.C30H29F3N6O2/c1-22-5-6-24(31(44)37-27-14-23(20-41-7-3-4-8-41)13-26(17-27)32(33,34)35)16-30(22)43-21-29(38-39-43)25-15-28(19-36-18-25)42-11-9-40(2)10-12-42;1-19-4-5-21(14-27(19)42-18-26(38-39-42)22-12-20-6-7-35-29(20)36-16-22)30(43)37-25-15-24(31(32,33)34)13-23(28(25)44-3)17-41-10-8-40(2)9-11-41;1-18-5-6-20(13-26(18)40-17-25(37-38-40)21-11-19-7-8-34-28(19)35-15-21)29(41)36-24-14-23(30(31,32)33)12-22(27(24)43-4)16-39(2)9-10-42-3;1-17(2)6-8-20-12-23(30(31,32)33)14-24(28(20)42-5)36-29(41)21-9-7-18(3)26(13-21)39-16-25(37-38-39)22-10-11-27(34-15-22)35-19(4)40;1-17(2)5-7-19-12-23(30(31,32)33)14-24(27(19)41-4)36-29(40)21-8-6-18(3)26(13-21)39-16-25(37-38-39)22-11-20-9-10-34-28(20)35-15-22/h5-6,13-19,21H,3-4,7-12,20H2,1-2H3,(H,37,44);4-7,12-16,18H,8-11,17H2,1-3H3,(H,35,36)(H,37,43);5-8,11-15,17H,9-10,16H2,1-4H3,(H,34,35)(H,36,41);7,9-17H,6,8H2,1-5H3,(H,36,41)(H,34,35,40);6,8-17H,5,7H2,1-4H3,(H,34,35)(H,36,40)
InChIKeyLMFGBEFGBPADNC-UHFFFAOYSA-N
XLogP29.33
TPSA505.56 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds41
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002946.13
LogP ≤ 529.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Analyze 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366362
N-[2-methoxy-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 58366411
N-[2-methoxy-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 58366685
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366918
N-[2-methoxy-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 58366946
N-[2-methoxy-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366988
N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58367074
N-[2-methoxy-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 68275627
3-[amino-[(Z)-2-amino-2-[5-[(Z)-2-(methylamino)ethenyl]-3-pyridinyl]ethenyl]amino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;ethane;5-ethyl-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide;5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 145542526
N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2H-triazol-1-yl]benzamide
CID 145542563
5-[3,3-dimethyl-2-oxo-1-(1H-pyrazol-4-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-[1-(1H-imidazol-2-yl)-3,3-dimethyl-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;2-methyl-N-(4-methylphenyl)-5-(2-oxo-3-pyrimidin-2-yl-1,3-benzoxazol-7-yl)benzamide
CID 157115946
N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157248494

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 159391843) is 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is COCCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)c1OC.COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3ccc(NC(C)=O)nc3)nn2)c1.COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.COc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1.
What is the InChIKey of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LMFGBEFGBPADNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O.C31H31F3N8O2.C30H30F3N7O3.C30H31F3N6O3.C30H29F3N6O2/c1-22-5-6-24(31(44)37-27-14-23(20-41-7-3-4-8-41)13-26(17-27)32(33,34)35)16-30(22)43-21-29(38-39-43)25-15-28(19-36-18-25)42-11-9-40(2)10-12-42;1-19-4-5-21(14-27(19)42-18-26(38-39-42)22-12-20-6-7-35-29(20)36-16-22)30(43)37-25-15-24(31(32,33)34)13-23(28(25)44-3)17-41-10-8-40(2)9-11-41;1-18-5-6-20(13-26(18)40-17-25(37-38-40)21-11-19-7-8-34-28(19)35-15-21)29(41)36-24-14-23(30(31,32)33)12-22(27(24)43-4)16-39(2)9-10-42-3;1-17(2)6-8-20-12-23(30(31,32)33)14-24(28(20)42-5)36-29(41)21-9-7-18(3)26(13-21)39-16-25(37-38-39)22-10-11-27(34-15-22)35-19(4)40;1-17(2)5-7-19-12-23(30(31,32)33)14-24(27(19)41-4)36-29(40)21-8-6-18(3)26(13-21)39-16-25(37-38-39)22-11-20-9-10-34-28(20)35-15-22/h5-6,13-19,21H,3-4,7-12,20H2,1-2H3,(H,37,44);4-7,12-16,18H,8-11,17H2,1-3H3,(H,35,36)(H,37,43);5-8,11-15,17H,9-10,16H2,1-4H3,(H,34,35)(H,36,41);7,9-17H,6,8H2,1-5H3,(H,36,41)(H,34,35,40);6,8-17H,5,7H2,1-4H3,(H,34,35)(H,36,40).
What are the key properties of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2946.13 g/mol, XLogP of 29.33, 41 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[2-methoxy-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide;N-[2-methoxy-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;4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159391843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).