4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide

C31H34FN7O3 — CID 123542418

About 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide

4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 123542418) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
• PubChem CID: 123542418
• Molecular Formula: C31H34FN7O3
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.27
• IUPAC Name: 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
• SMILES: CCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)C=CCOC)n4ccnc(N)c34)cc2F)c1
• InChI: InChI=1S/C31H34FN7O3/c1-3-7-20-12-13-34-25(18-20)36-31(41)22-11-10-21(19-23(22)32)27-28-29(33)35-14-16-39(28)30(37-27)24-8-4-5-15-38(24)26(40)9-6-17-42-2/h6,9-14,16,18-19,24H,3-5,7-8,15,17H2,1-2H3,(H2,33,35)(H,34,36,41)
• InChIKey: RTGQZXXBHVOXON-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide (CID 123542418) is 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)C=CCOC)n4ccnc(N)c34)cc2F)c1.

What is the InChIKey of 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?

The InChIKey is RTGQZXXBHVOXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-3-7-20-12-13-34-25(18-20)36-31(41)22-11-10-21(19-23(22)32)27-28-29(33)35-14-16-39(28)30(37-27)24-8-4-5-15-38(24)26(40)9-6-17-42-2/h6,9-14,16,18-19,24H,3-5,7-8,15,17H2,1-2H3,(H2,33,35)(H,34,36,41).

What are the key properties of 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?

4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 571.66 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 123542418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).