N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H32F3N9O — CID 146312088

About N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146312088) has the molecular formula C33H32F3N9O and a molecular weight of 627.68 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146312088
• Molecular Formula: C33H32F3N9O
• Molecular Weight: 627.68 g/mol
• Exact Mass: 627.27
• IUPAC Name: N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)nccn12
• InChI: InChI=1S/C33H32F3N9O/c1-22-4-8-26(41-32(46)24-5-6-25(29(17-24)33(34,35)36)20-44-14-12-42(2)13-15-44)16-23(22)7-9-28-19-38-31-30(37-10-11-45(28)31)40-27-18-39-43(3)21-27/h4-6,8,10-11,16-19,21H,12-15,20H2,1-3H3,(H,37,40)(H,41,46)
• InChIKey: QTVCDMUYWFDBGF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 95.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146312088) is N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)nccn12.

What is the InChIKey of N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is QTVCDMUYWFDBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N9O/c1-22-4-8-26(41-32(46)24-5-6-25(29(17-24)33(34,35)36)20-44-14-12-42(2)13-15-44)16-23(22)7-9-28-19-38-31-30(37-10-11-45(28)31)40-27-18-39-43(3)21-27/h4-6,8,10-11,16-19,21H,12-15,20H2,1-3H3,(H,37,40)(H,41,46).

What are the key properties of N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 627.68 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146312088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).