2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

C89H99F4N23O3 — CID 160903252

IUPAC2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.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)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H36N8O.C31H38N8O.C27H25F4N7O/c1-21-7-8-23(13-29(21)39-19-28(34-35-39)27-18-33-37(6)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)38-11-9-36(5)10-12-38;1-21-9-10-23(13-29(21)39-19-28(34-35-39)27-18-33-38(8)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)37(7)12-11-36(5)6;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/h7-8,13,15-19H,9-12,14H2,1-6H3;9-10,13,15-19H,11-12,14H2,1-8H3;3-4,9,11-16H,5-8,10H2,1-2H3
InChIKeySPUFASVOUNHRII-UHFFFAOYSA-N
MW1614.92 g/mol
LogP13.14
Rot. Bonds23

About 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (PubChem CID 160903252) has the molecular formula C89H99F4N23O3 and a molecular weight of 1614.92 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
PubChem CID160903252
Molecular FormulaC89H99F4N23O3
Molecular Weight1614.92 g/mol
Exact Mass1613.82
IUPAC Name2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.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)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H36N8O.C31H38N8O.C27H25F4N7O/c1-21-7-8-23(13-29(21)39-19-28(34-35-39)27-18-33-37(6)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)38-11-9-36(5)10-12-38;1-21-9-10-23(13-29(21)39-19-28(34-35-39)27-18-33-38(8)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)37(7)12-11-36(5)6;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/h7-8,13,15-19H,9-12,14H2,1-6H3;9-10,13,15-19H,11-12,14H2,1-8H3;3-4,9,11-16H,5-8,10H2,1-2H3
InChIKeySPUFASVOUNHRII-UHFFFAOYSA-N
XLogP13.14
TPSA271.78 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.92
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone 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

1-[4-Fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
CID 58366308
1-[3-(4-Ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
CID 58366574
2-[3-[4-(1,5-Dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58367076
5-[1-(3,3-difluoro-2,2-dimethylpropyl)pyrazol-4-yl]-6-[7-[3-[4-[2-[2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methylpyridin-3-yl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-3-oxo-1H-isoindol-5-yl]-6-methylpyridin-3-yl]pyrazol-1-yl]-2-methylpropyl]-2-methyl-3-oxo-1H-isoindol-5-yl]pyridine-2-carbonitrile
CID 137390007
(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(2-fluorophenyl)-9a-methyl-7-oxo-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378796
(5aR,6R,9aS)-1-[4-[6-[4-[(5aR,6R,9aS)-8-cyano-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]butyl]pyridazin-4-yl]phenyl]-6-butyl-3-(4-fluorophenyl)-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378812
(5aR,6R,9aS)-1-[4-[6-[4-[(5aR,6R,9aS)-8-cyano-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]butyl]pyridazin-4-yl]phenyl]-3-(4-fluorophenyl)-9a-methyl-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378821
(5aR,6R,9aS)-1-[4-[5-[4-[(5aR,6R,9aS)-8-cyano-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]butyl]-3-pyridinyl]phenyl]-3-(4-fluorophenyl)-9a-methyl-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378930
(3-Fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157287011
5-[3,3-dimethyl-1-(1-methylpyrazol-4-yl)-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;3-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-fluoro-6-methyl-N-(4-methylphenyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;5-[1-(5-fluoro-3-pyridinyl)-3,3-dimethyl-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 157356270
(4,5-Dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157367142
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-6-one;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one
CID 157379812

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (CID 160903252) is 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.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)cc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The InChIKey is SPUFASVOUNHRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O.C31H38N8O.C27H25F4N7O/c1-21-7-8-23(13-29(21)39-19-28(34-35-39)27-18-33-37(6)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)38-11-9-36(5)10-12-38;1-21-9-10-23(13-29(21)39-19-28(34-35-39)27-18-33-38(8)22(27)2)14-30(40)24-15-25(31(3,4)20-32)17-26(16-24)37(7)12-11-36(5)6;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/h7-8,13,15-19H,9-12,14H2,1-6H3;9-10,13,15-19H,11-12,14H2,1-8H3;3-4,9,11-16H,5-8,10H2,1-2H3.
What are the key properties of 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone has a molecular weight of 1614.92 g/mol, XLogP of 13.14, 23 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile;2-[3-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-methylpropanenitrile;1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 160903252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).