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

C25H26ClF2N5O2 — CID 91424788

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

4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 91424788) has the molecular formula C25H26ClF2N5O2 and a molecular weight of 501.97 g/mol. Its IUPAC name is 4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 91424788
• Molecular Formula: C25H26ClF2N5O2
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.17
• IUPAC Name: 4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CN1CCC(NC(=O)c2ccc(-c3cnc(N)c(OCCc4c(F)ccc(F)c4Cl)n3)cc2)CC1
• InChI: InChI=1S/C25H26ClF2N5O2/c1-33-11-8-17(9-12-33)31-24(34)16-4-2-15(3-5-16)21-14-30-23(29)25(32-21)35-13-10-18-19(27)6-7-20(28)22(18)26/h2-7,14,17H,8-13H2,1H3,(H2,29,30)(H,31,34)
• InChIKey: UDPCGCMKTLJLHZ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	4.10
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 4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide (CID 91424788) is 4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide.

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

The canonical SMILES for 4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(-c3cnc(N)c(OCCc4c(F)ccc(F)c4Cl)n3)cc2)CC1.

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

The InChIKey is UDPCGCMKTLJLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O2/c1-33-11-8-17(9-12-33)31-24(34)16-4-2-15(3-5-16)21-14-30-23(29)25(32-21)35-13-10-18-19(27)6-7-20(28)22(18)26/h2-7,14,17H,8-13H2,1H3,(H2,29,30)(H,31,34).

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

4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 501.97 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 91424788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).