N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C25H22F3N7OS — CID 123800711

About N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 123800711) has the molecular formula C25H22F3N7OS and a molecular weight of 525.56 g/mol. Its IUPAC name is N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 123800711
• Molecular Formula: C25H22F3N7OS
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3ncc(C#Cc4cnc5cnccn45)s3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C25H22F3N7OS/c1-33-8-10-34(11-9-33)16-18-3-2-17(12-21(18)25(26,27)28)23(36)32-24-31-14-20(37-24)5-4-19-13-30-22-15-29-6-7-35(19)22/h2-3,6-7,12-15H,8-11,16H2,1H3,(H,31,32,36)
• InChIKey: YNCZXZLITUQCEM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 123800711) is N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3ncc(C#Cc4cnc5cnccn45)s3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is YNCZXZLITUQCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7OS/c1-33-8-10-34(11-9-33)16-18-3-2-17(12-21(18)25(26,27)28)23(36)32-24-31-14-20(37-24)5-4-19-13-30-22-15-29-6-7-35(19)22/h2-3,6-7,12-15H,8-11,16H2,1H3,(H,31,32,36).

What are the key properties of N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123800711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).