3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide

C25H26Cl2FN5O2 — CID 21111089

About 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide

3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 21111089) has the molecular formula C25H26Cl2FN5O2 and a molecular weight of 518.42 g/mol. Its IUPAC name is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 21111089
• Molecular Formula: C25H26Cl2FN5O2
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.14
• IUPAC Name: 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CC(Oc1nc(-c2cccc(C(=O)NC3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C25H26Cl2FN5O2/c1-14(21-18(26)6-7-19(28)22(21)27)35-25-23(29)30-13-20(32-25)15-4-3-5-16(12-15)24(34)31-17-8-10-33(2)11-9-17/h3-7,12-14,17H,8-11H2,1-2H3,(H2,29,30)(H,31,34)
• InChIKey: HRCBXHNJYHKJAX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide (CID 21111089) is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide is CC(Oc1nc(-c2cccc(C(=O)NC3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is HRCBXHNJYHKJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O2/c1-14(21-18(26)6-7-19(28)22(21)27)35-25-23(29)30-13-20(32-25)15-4-3-5-16(12-15)24(34)31-17-8-10-33(2)11-9-17/h3-7,12-14,17H,8-11H2,1-2H3,(H2,29,30)(H,31,34).

What are the key properties of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide?

3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 518.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 21111089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).