N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C116H105F12N21O6 — CID 158292908

About N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158292908) has the molecular formula C116H105F12N21O6 and a molecular weight of 2117.23 g/mol. Its IUPAC name is N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 158292908
• Molecular Formula: C116H105F12N21O6
• Molecular Weight: 2117.23 g/mol
• Exact Mass: 2115.84
• IUPAC Name: N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.Cc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.O=C(Nc1ccnc(C#Cc2cnc3ccccn23)c1)c1ccc(CN2CC[C@@H](O)C2)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H29F3N6O.C30H27F3N4O2.C29H27F3N6O.C27H22F3N5O2/c1-20-4-5-22(14-21(20)7-9-25-16-35-28-17-34-11-13-39(25)28)29(40)36-24-8-6-23(27(15-24)30(31,32)33)18-38-12-10-26(19-38)37(2)3;1-21-7-8-23(18-22(21)9-11-25-20-34-28-6-2-3-15-37(25)28)29(38)35-24-10-12-27(26(19-24)30(31,32)33)39-17-16-36-13-4-5-14-36;1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;28-27(29,30)24-13-18(4-5-19(24)16-34-12-9-23(36)17-34)26(37)33-21-8-10-31-20(14-21)6-7-22-15-32-25-3-1-2-11-35(22)25/h4-6,8,11,13-17,26H,10,12,18-19H2,1-3H3,(H,36,40);2-3,6-8,10,12,15,18-20H,4-5,13-14,16-17H2,1H3,(H,35,38);3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1-5,8,10-11,13-15,23,36H,9,12,16-17H2,(H,31,33,37)/t26-;;;23-/m1..1/s1
• InChIKey: GLONPBXDHXLILG-DOKICNIVSA-N
• XLogP: 19.06
• TPSA: 273.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2117.23
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 158292908) is N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.Cc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.O=C(Nc1ccnc(C#Cc2cnc3ccccn23)c1)c1ccc(CN2CC[C@@H](O)C2)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is GLONPBXDHXLILG-DOKICNIVSA-N. The full InChI is InChI=1S/C30H29F3N6O.C30H27F3N4O2.C29H27F3N6O.C27H22F3N5O2/c1-20-4-5-22(14-21(20)7-9-25-16-35-28-17-34-11-13-39(25)28)29(40)36-24-8-6-23(27(15-24)30(31,32)33)18-38-12-10-26(19-38)37(2)3;1-21-7-8-23(18-22(21)9-11-25-20-34-28-6-2-3-15-37(25)28)29(38)35-24-10-12-27(26(19-24)30(31,32)33)39-17-16-36-13-4-5-14-36;1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;28-27(29,30)24-13-18(4-5-19(24)16-34-12-9-23(36)17-34)26(37)33-21-8-10-31-20(14-21)6-7-22-15-32-25-3-1-2-11-35(22)25/h4-6,8,11,13-17,26H,10,12,18-19H2,1-3H3,(H,36,40);2-3,6-8,10,12,15,18-20H,4-5,13-14,16-17H2,1H3,(H,35,38);3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1-5,8,10-11,13-15,23,36H,9,12,16-17H2,(H,31,33,37)/t26-;;;23-/m1..1/s1.

What are the key properties of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2117.23 g/mol, XLogP of 19.06, 19 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158292908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).