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

C26H28Cl2FN5O2 — CID 21111121

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

3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 21111121) has the molecular formula C26H28Cl2FN5O2 and a molecular weight of 532.45 g/mol. Its IUPAC name is 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• PubChem CID: 21111121
• Molecular Formula: C26H28Cl2FN5O2
• Molecular Weight: 532.45 g/mol
• Exact Mass: 531.16
• IUPAC Name: 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• SMILES: Nc1ncc(-c2cccc(C(=O)NCCCN3CCCC3)c2)nc1OCCc1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H28Cl2FN5O2/c27-20-7-8-21(29)23(28)19(20)9-14-36-26-24(30)32-16-22(33-26)17-5-3-6-18(15-17)25(35)31-10-4-13-34-11-1-2-12-34/h3,5-8,15-16H,1-2,4,9-14H2,(H2,30,32)(H,31,35)
• InChIKey: GVXPLXPMNCEHRR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 21111121) is 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

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

The canonical SMILES for 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is Nc1ncc(-c2cccc(C(=O)NCCCN3CCCC3)c2)nc1OCCc1c(Cl)ccc(F)c1Cl.

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

The InChIKey is GVXPLXPMNCEHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O2/c27-20-7-8-21(29)23(28)19(20)9-14-36-26-24(30)32-16-22(33-26)17-5-3-6-18(15-17)25(35)31-10-4-13-34-11-1-2-12-34/h3,5-8,15-16H,1-2,4,9-14H2,(H2,30,32)(H,31,35).

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

3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 532.45 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 21111121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).