2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C118H105F9N22O4 — CID 159780617

About 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159780617) has the molecular formula C118H105F9N22O4 and a molecular weight of 2066.27 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159780617
• Molecular Formula: C118H105F9N22O4
• Molecular Weight: 2066.27 g/mol
• Exact Mass: 2064.85
• IUPAC Name: 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CC(C)N1CCN(Cc2ccc(CC(=O)c3cncc(C#Cc4cnc5cnccn45)c3)cc2C(F)(F)F)CC1.Cc1cc(CC(=O)c2cccc(C#Cc3cnc4cnccn34)c2)ccc1CN1CCN(C)CC1.Cc1ccc(C(=O)Cc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
• InChI: InChI=1S/C31H30F3N5O.C30H29F3N6O.C29H29N5O.C28H17F3N6O/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;1-21(2)38-11-9-37(10-12-38)20-24-5-3-22(14-27(24)30(31,32)33)15-28(40)25-13-23(16-35-17-25)4-6-26-18-36-29-19-34-7-8-39(26)29;1-22-16-24(6-8-26(22)21-33-14-12-32(2)13-15-33)18-28(35)25-5-3-4-23(17-25)7-9-27-19-31-29-20-30-10-11-34(27)29;1-18-2-3-21(11-20(18)4-5-24-14-34-27-15-33-6-7-37(24)27)26(38)10-19-8-22(28(29,30)31)12-25(9-19)36-16-23(13-32)35-17-36/h4-7,11,13-14,16-18,27H,10,12,15,19-20H2,1-3H3;3,5,7-8,13-14,16-19,21H,9-12,15,20H2,1-2H3;3-6,8,10-11,16-17,19-20H,12-15,18,21H2,1-2H3;2-3,6-9,11-12,14-17H,10H2,1H3/t27-;;;/m0.../s1
• InChIKey: NHHUKCZPYVPTIU-NWFGNCPBSA-N
• XLogP: 18.06
• TPSA: 262.98 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.27
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 159780617) is 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CC(C)N1CCN(Cc2ccc(CC(=O)c3cncc(C#Cc4cnc5cnccn45)c3)cc2C(F)(F)F)CC1.Cc1cc(CC(=O)c2cccc(C#Cc3cnc4cnccn34)c2)ccc1CN1CCN(C)CC1.Cc1ccc(C(=O)Cc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.

What is the InChIKey of 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is NHHUKCZPYVPTIU-NWFGNCPBSA-N. The full InChI is InChI=1S/C31H30F3N5O.C30H29F3N6O.C29H29N5O.C28H17F3N6O/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;1-21(2)38-11-9-37(10-12-38)20-24-5-3-22(14-27(24)30(31,32)33)15-28(40)25-13-23(16-35-17-25)4-6-26-18-36-29-19-34-7-8-39(26)29;1-22-16-24(6-8-26(22)21-33-14-12-32(2)13-15-33)18-28(35)25-5-3-4-23(17-25)7-9-27-19-31-29-20-30-10-11-34(27)29;1-18-2-3-21(11-20(18)4-5-24-14-34-27-15-33-6-7-37(24)27)26(38)10-19-8-22(28(29,30)31)12-25(9-19)36-16-23(13-32)35-17-36/h4-7,11,13-14,16-18,27H,10,12,15,19-20H2,1-3H3;3,5,7-8,13-14,16-19,21H,9-12,15,20H2,1-2H3;3-6,8,10-11,16-17,19-20H,12-15,18,21H2,1-2H3;2-3,6-9,11-12,14-17H,10H2,1H3/t27-;;;/m0.../s1.

What are the key properties of 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2066.27 g/mol, XLogP of 18.06, 21 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-[2-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]imidazole-4-carbonitrile;1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-3-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159780617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).