3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide

C121H117F9N22O7 — CID 159866910

About 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide

3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 159866910) has the molecular formula C121H117F9N22O7 and a molecular weight of 2162.40 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 159866910
• Molecular Formula: C121H117F9N22O7
• Molecular Weight: 2162.40 g/mol
• Exact Mass: 2160.93
• IUPAC Name: 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1nnc2cc(C(N)=O)cnn12.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cn1cnc2ccccc21.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](O)C3)c(C(F)(F)F)c2)cc1C#Cn1cnc2c(C)ccc(C)c21.Cc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(C)n12
• InChI: InChI=1S/C31H30F3N5O.C31H29F3N4O2.C30H28F3N5O2.C29H30N8O2/c1-21-8-9-23(16-22(21)12-15-39-20-35-28-6-4-5-7-29(28)39)30(40)36-25-11-10-24(27(17-25)31(32,33)34)18-38-14-13-26(19-38)37(2)3;1-19-6-7-23(14-22(19)10-13-38-18-35-28-20(2)4-5-21(3)29(28)38)30(40)36-25-9-8-24(27(15-25)31(32,33)34)16-37-12-11-26(39)17-37;1-20-8-9-23(18-22(20)10-13-28-36-35-27-7-5-6-21(2)38(27)28)29(39)34-24-11-12-26(25(19-24)30(31,32)33)40-17-16-37-14-3-4-15-37;1-19-4-5-22(15-21(19)7-9-26-33-34-27-16-24(28(30)38)17-31-37(26)27)29(39)32-25-8-6-23(20(2)14-25)18-36-12-10-35(3)11-13-36/h4-11,16-17,20,26H,13-14,18-19H2,1-3H3,(H,36,40);4-9,14-15,18,26,39H,11-12,16-17H2,1-3H3,(H,36,40);5-9,11-12,18-19H,3-4,14-17H2,1-2H3,(H,34,39);4-6,8,14-17H,10-13,18H2,1-3H3,(H2,30,38)(H,32,39)/t2*26-;;/m11../s1
• InChIKey: NRVOODWTVJMGQI-OFYPNISCSA-N
• XLogP: 19.00
• TPSA: 317.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.40
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide (CID 159866910) is 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1nnc2cc(C(N)=O)cnn12.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cn1cnc2ccccc21.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](O)C3)c(C(F)(F)F)c2)cc1C#Cn1cnc2c(C)ccc(C)c21.Cc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(C)n12.

What is the InChIKey of 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NRVOODWTVJMGQI-OFYPNISCSA-N. The full InChI is InChI=1S/C31H30F3N5O.C31H29F3N4O2.C30H28F3N5O2.C29H30N8O2/c1-21-8-9-23(16-22(21)12-15-39-20-35-28-6-4-5-7-29(28)39)30(40)36-25-11-10-24(27(17-25)31(32,33)34)18-38-14-13-26(19-38)37(2)3;1-19-6-7-23(14-22(19)10-13-38-18-35-28-20(2)4-5-21(3)29(28)38)30(40)36-25-9-8-24(27(15-25)31(32,33)34)16-37-12-11-26(39)17-37;1-20-8-9-23(18-22(20)10-13-28-36-35-27-7-5-6-21(2)38(27)28)29(39)34-24-11-12-26(25(19-24)30(31,32)33)40-17-16-37-14-3-4-15-37;1-19-4-5-22(15-21(19)7-9-26-33-34-27-16-24(28(30)38)17-31-37(26)27)29(39)32-25-8-6-23(20(2)14-25)18-36-12-10-35(3)11-13-36/h4-11,16-17,20,26H,13-14,18-19H2,1-3H3,(H,36,40);4-9,14-15,18,26,39H,11-12,16-17H2,1-3H3,(H,36,40);5-9,11-12,18-19H,3-4,14-17H2,1-2H3,(H,34,39);4-6,8,14-17H,10-13,18H2,1-3H3,(H2,30,38)(H,32,39)/t2*26-;;/m11../s1.

What are the key properties of 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2162.40 g/mol, XLogP of 19.00, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(benzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-[2-methyl-5-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159866910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).