3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H32F3N7O — CID 146293340

About 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146293340) has the molecular formula C31H32F3N7O and a molecular weight of 575.64 g/mol. Its IUPAC name is 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146293340
• Molecular Formula: C31H32F3N7O
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.26
• IUPAC Name: 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CCc1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)nccn12
• InChI: InChI=1S/C31H32F3N7O/c1-4-27-38-26(28-29(35)36-11-12-41(27)28)10-8-21-17-22(6-5-20(21)2)30(42)37-24-9-7-23(25(18-24)31(32,33)34)19-40-15-13-39(3)14-16-40/h5-7,9,11-12,17-18H,4,13-16,19H2,1-3H3,(H2,35,36)(H,37,42)
• InChIKey: LBQIFCMCSHHVFZ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 91.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146293340) is 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCc1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)nccn12.

What is the InChIKey of 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is LBQIFCMCSHHVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O/c1-4-27-38-26(28-29(35)36-11-12-41(27)28)10-8-21-17-22(6-5-20(21)2)30(42)37-24-9-7-23(25(18-24)31(32,33)34)19-40-15-13-39(3)14-16-40/h5-7,9,11-12,17-18H,4,13-16,19H2,1-3H3,(H2,35,36)(H,37,42).

What are the key properties of 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 575.64 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(8-amino-3-ethylimidazo[1,5-a]pyrazin-1-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146293340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).