4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C25H20F3N7O2 — CID 129126138

About 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 129126138) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 129126138
• Molecular Formula: C25H20F3N7O2
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.16
• IUPAC Name: 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC#CC(=O)N[C@@H](C)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C25H20F3N7O2/c1-3-4-19(36)32-14(2)23-34-20(21-22(29)31-11-12-35(21)23)15-5-7-16(8-6-15)24(37)33-18-13-17(9-10-30-18)25(26,27)28/h5-14H,1-2H3,(H2,29,31)(H,32,36)(H,30,33,37)/t14-/m0/s1
• InChIKey: PWISMKGZBHMEFG-AWEZNQCLSA-N
• XLogP: 3.85
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
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 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 129126138) is 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N[C@@H](C)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is PWISMKGZBHMEFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c1-3-4-19(36)32-14(2)23-34-20(21-22(29)31-11-12-35(21)23)15-5-7-16(8-6-15)24(37)33-18-13-17(9-10-30-18)25(26,27)28/h5-14H,1-2H3,(H2,29,31)(H,32,36)(H,30,33,37)/t14-/m0/s1.

What are the key properties of 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 507.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 129126138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).