4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide

C29H30F3N7O2 — CID 166775314

About 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide

4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide (PubChem CID 166775314) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide
• PubChem CID: 166775314
• Molecular Formula: C29H30F3N7O2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.24
• IUPAC Name: 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide
• SMILES: C=CC/C(=N\C=C/CC(F)(F)F)NC(=O)c1ccc(-c2nc(C3CCCCN3C(=O)C=C)n3ccnc(N)c23)cc1
• InChI: InChI=1S/C29H30F3N7O2/c1-3-8-22(34-15-7-14-29(30,31)32)36-28(41)20-12-10-19(11-13-20)24-25-26(33)35-16-18-39(25)27(37-24)21-9-5-6-17-38(21)23(40)4-2/h3-4,7,10-13,15-16,18,21H,1-2,5-6,8-9,14,17H2,(H2,33,35)(H,34,36,41)/b15-7-
• InChIKey: XQBKHFYAPBBNJR-CHHVJCJISA-N
• XLogP: 5.39
• TPSA: 117.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide?

The IUPAC name of 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide (CID 166775314) is 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide?

The canonical SMILES for 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide is C=CC/C(=N\C=C/CC(F)(F)F)NC(=O)c1ccc(-c2nc(C3CCCCN3C(=O)C=C)n3ccnc(N)c23)cc1.

What is the InChIKey of 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide?

The InChIKey is XQBKHFYAPBBNJR-CHHVJCJISA-N. The full InChI is InChI=1S/C29H30F3N7O2/c1-3-8-22(34-15-7-14-29(30,31)32)36-28(41)20-12-10-19(11-13-20)24-25-26(33)35-16-18-39(25)27(37-24)21-9-5-6-17-38(21)23(40)4-2/h3-4,7,10-13,15-16,18,21H,1-2,5-6,8-9,14,17H2,(H2,33,35)(H,34,36,41)/b15-7-.

What are the key properties of 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide?

4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide has a molecular weight of 565.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide is sourced from PubChem (CID 166775314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).