2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C56H56F3N14O4+ — CID 165411188

IUPAC2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nn(Cn4cnnc4-c4ccccc4-c4cc(C5CC5)nc(N5Cc6cc(OC)ccc6C5=O)c4)c[n+]3C)cnn2C)cc(N2Cc3c(cc(CNCC4(OC)CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C56H56F3N14O4/c1-6-61-47-22-36(24-49(65-47)73-28-44-42(54(73)75)18-33(19-45(44)56(57,58)59)25-60-29-55(77-5)16-9-17-55)50-43(26-63-69(50)3)52-67-71(31-68(52)2)32-70-30-62-66-51(70)41-11-8-7-10-39(41)35-21-46(34-12-13-34)64-48(23-35)72-27-37-20-38(76-4)14-15-40(37)53(72)74/h7-8,10-11,14-15,18-24,26,30-31,34,60H,6,9,12-13,16-17,25,27-29,32H2,1-5H3,(H,61,65)/q+1
InChIKeyLLOZPHWJEIIVKJ-UHFFFAOYSA-N
MW1046.15 g/mol
LogP8.31
Rot. Bonds17

About 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411188) has the molecular formula C56H56F3N14O4+ and a molecular weight of 1046.15 g/mol. Its IUPAC name is 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411188
Molecular FormulaC56H56F3N14O4+
Molecular Weight1046.15 g/mol
Exact Mass1045.46
IUPAC Name2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(-c2c(-c3nn(Cn4cnnc4-c4ccccc4-c4cc(C5CC5)nc(N5Cc6cc(OC)ccc6C5=O)c4)c[n+]3C)cnn2C)cc(N2Cc3c(cc(CNCC4(OC)CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C56H56F3N14O4/c1-6-61-47-22-36(24-49(65-47)73-28-44-42(54(73)75)18-33(19-45(44)56(57,58)59)25-60-29-55(77-5)16-9-17-55)50-43(26-63-69(50)3)52-67-71(31-68(52)2)32-70-30-62-66-51(70)41-11-8-7-10-39(41)35-21-46(34-12-13-34)64-48(23-35)72-27-37-20-38(76-4)14-15-40(37)53(72)74/h7-8,10-11,14-15,18-24,26,30-31,34,60H,6,9,12-13,16-17,25,27-29,32H2,1-5H3,(H,61,65)/q+1
InChIKeyLLOZPHWJEIIVKJ-UHFFFAOYSA-N
XLogP8.31
TPSA179.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.15
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91509718
2-[(3S)-3-[[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]oxy]pyrrolidin-1-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146536405
(5R)-5-[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]imidazolidine-2,4-dione
CID 157576197
4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-methyl-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157975420
3-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylbenzamide;3-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide;4-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N-[(4-methoxyphenyl)methyl]benzamide;3-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide;3-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-(1-methylpyrazol-4-yl)-2-pyrrolidin-3-ylimidazo[1,2-a]pyrazin-8-amine
CID 158278593
N-(2-amino-2-methylpropyl)-4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-cyclohexyl-4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-[2-(dimethylamino)ethyl]-4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N,N-dimethyl-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide;4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(piperidin-4-ylmethyl)benzamide
CID 158439352
(5R)-5-[4-(2,3-dimethylindazol-5-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1-methylindol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazolo[1,5-a]pyridin-3-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]imidazolidine-2,4-dione
CID 158936226
4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-piperidin-4-ylbenzamide;4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-methyl-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 159004653
N-[2-(dimethylamino)ethyl]-4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N,N-dimethyl-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(1-methylpiperidin-4-yl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 159005180
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile;5-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;4-[[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylbenzamide;N-(2-methyl-4-pyridinyl)-5-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;4-[2-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile;N-(4-morpholin-4-ylphenyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 159042929
N,N-dimethyl-4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(3-fluorophenyl)-8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(4-fluorophenyl)-8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(2-fluorophenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(4-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methylphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-phenyl-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 159157298
N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160208127

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411188) is 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3nn(Cn4cnnc4-c4ccccc4-c4cc(C5CC5)nc(N5Cc6cc(OC)ccc6C5=O)c4)c[n+]3C)cnn2C)cc(N2Cc3c(cc(CNCC4(OC)CCC4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is LLOZPHWJEIIVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56F3N14O4/c1-6-61-47-22-36(24-49(65-47)73-28-44-42(54(73)75)18-33(19-45(44)56(57,58)59)25-60-29-55(77-5)16-9-17-55)50-43(26-63-69(50)3)52-67-71(31-68(52)2)32-70-30-62-66-51(70)41-11-8-7-10-39(41)35-21-46(34-12-13-34)64-48(23-35)72-27-37-20-38(76-4)14-15-40(37)53(72)74/h7-8,10-11,14-15,18-24,26,30-31,34,60H,6,9,12-13,16-17,25,27-29,32H2,1-5H3,(H,61,65)/q+1.
What are the key properties of 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1046.15 g/mol, XLogP of 8.31, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-[[3-[2-[2-cyclopropyl-6-(6-methoxy-3-oxo-1H-isoindol-2-yl)-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-6-(ethylamino)-2-pyridinyl]-6-[[(1-methoxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).