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

C120H109F12N17O6 — CID 163484285

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

2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 163484285) has the molecular formula C120H109F12N17O6 and a molecular weight of 2113.28 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 163484285
• Molecular Formula: C120H109F12N17O6
• Molecular Weight: 2113.28 g/mol
• Exact Mass: 2111.86
• IUPAC Name: 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.Cc1ccc(C(=O)Cc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.O=C(Cc1ccc(CN2CC[C@@H](O)C2)c(C(F)(F)F)c1)c1ccnc(C#Cc2cnc3ccccn23)c1
• InChI: InChI=1S/C31H30F3N5O.C31H28F3N3O2.C30H28F3N5O.C28H23F3N4O2/c1-21-4-6-24(16-23(21)8-9-26-17-36-30-18-35-11-13-39(26)30)29(40)15-22-5-7-25(28(14-22)31(32,33)34)19-38-12-10-27(20-38)37(2)3;1-22-7-9-25(20-24(22)10-11-26-21-35-30-6-2-3-15-37(26)30)28(38)19-23-8-12-29(27(18-23)31(32,33)34)39-17-16-36-13-4-5-14-36;1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;29-28(30,31)25-13-19(4-5-21(25)17-34-12-9-24(36)18-34)14-26(37)20-8-10-32-22(15-20)6-7-23-16-33-27-3-1-2-11-35(23)27/h4-7,11,13-14,16-18,27H,10,12,15,19-20H2,1-3H3;2-3,6-9,12,15,18,20-21H,4-5,13-14,16-17,19H2,1H3;3-8,11,16,18-19H,12-15,17,20H2,1-2H3;1-5,8,10-11,13,15-16,24,36H,9,12,14,17-18H2/t27-;;;24-/m1..1/s1
• InChIKey: CHFNJSKYBSIZBT-JVURRUBXSA-N
• XLogP: 19.75
• TPSA: 225.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.28
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	1
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 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 163484285) is 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.Cc1ccc(C(=O)Cc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.O=C(Cc1ccc(CN2CC[C@@H](O)C2)c(C(F)(F)F)c1)c1ccnc(C#Cc2cnc3ccccn23)c1.

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

The InChIKey is CHFNJSKYBSIZBT-JVURRUBXSA-N. The full InChI is InChI=1S/C31H30F3N5O.C31H28F3N3O2.C30H28F3N5O.C28H23F3N4O2/c1-21-4-6-24(16-23(21)8-9-26-17-36-30-18-35-11-13-39(26)30)29(40)15-22-5-7-25(28(14-22)31(32,33)34)19-38-12-10-27(20-38)37(2)3;1-22-7-9-25(20-24(22)10-11-26-21-35-30-6-2-3-15-37(26)30)28(38)19-23-8-12-29(27(18-23)31(32,33)34)39-17-16-36-13-4-5-14-36;1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;29-28(30,31)25-13-19(4-5-21(25)17-34-12-9-24(36)18-34)14-26(37)20-8-10-32-22(15-20)6-7-23-16-33-27-3-1-2-11-35(23)27/h4-7,11,13-14,16-18,27H,10,12,15,19-20H2,1-3H3;2-3,6-9,12,15,18,20-21H,4-5,13-14,16-17,19H2,1H3;3-8,11,16,18-19H,12-15,17,20H2,1-2H3;1-5,8,10-11,13,15-16,24,36H,9,12,14,17-18H2/t27-;;;24-/m1..1/s1.

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

2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2113.28 g/mol, XLogP of 19.75, 23 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 163484285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).