4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid

C26H31Cl2N7O2 — CID 142279194

About 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid

4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid (PubChem CID 142279194) has the molecular formula C26H31Cl2N7O2 and a molecular weight of 544.49 g/mol. Its IUPAC name is 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid
• PubChem CID: 142279194
• Molecular Formula: C26H31Cl2N7O2
• Molecular Weight: 544.49 g/mol
• Exact Mass: 543.19
• IUPAC Name: 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid
• SMILES: [H]/N=C(\C#N)c1ncc(N2CC(C3CCCN(CCCC(=O)O)C3)C2)nc1NC(C)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H31Cl2N7O2/c1-16(20-7-6-19(27)10-21(20)28)32-26-25(22(30)11-29)31-12-23(33-26)35-14-18(15-35)17-4-2-8-34(13-17)9-3-5-24(36)37/h6-7,10,12,16-18,30H,2-5,8-9,13-15H2,1H3,(H,32,33)(H,36,37)/b30-22+
• InChIKey: GJBSMTIUPUCXOA-JBASAIQMSA-N
• XLogP: 4.86
• TPSA: 129.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid?

The IUPAC name of 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid (CID 142279194) is 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid?

The canonical SMILES for 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid is [H]/N=C(\C#N)c1ncc(N2CC(C3CCCN(CCCC(=O)O)C3)C2)nc1NC(C)c1ccc(Cl)cc1Cl.

What is the InChIKey of 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid?

The InChIKey is GJBSMTIUPUCXOA-JBASAIQMSA-N. The full InChI is InChI=1S/C26H31Cl2N7O2/c1-16(20-7-6-19(27)10-21(20)28)32-26-25(22(30)11-29)31-12-23(33-26)35-14-18(15-35)17-4-2-8-34(13-17)9-3-5-24(36)37/h6-7,10,12,16-18,30H,2-5,8-9,13-15H2,1H3,(H,32,33)(H,36,37)/b30-22+.

What are the key properties of 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid?

4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid has a molecular weight of 544.49 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 142279194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).