[3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate

C28H26F2N8O5 — CID 166593328

About [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate

[3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate (PubChem CID 166593328) has the molecular formula C28H26F2N8O5 and a molecular weight of 592.56 g/mol. Its IUPAC name is [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate.

Molecular Properties

• Compound Name: [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate
• PubChem CID: 166593328
• Molecular Formula: C28H26F2N8O5
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.20
• IUPAC Name: [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate
• SMILES: CCc1c(C(=O)NCCNC(=O)CN)ccc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)c1OC=O
• InChI: InChI=1S/C28H26F2N8O5/c1-2-16-17(28(41)35-9-8-33-22(40)13-32)3-5-19(25(16)43-15-39)37-26-27-36-14-20(38(27)11-10-34-26)18-4-6-21(42-12-7-31)24(30)23(18)29/h3-6,10-11,14-15H,2,8-9,12-13,32H2,1H3,(H,33,40)(H,34,37)(H,35,41)
• InChIKey: UZNNIABIYWMGFZ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 185.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate?

The IUPAC name of [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate (CID 166593328) is [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate.

What is the SMILES notation for [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate?

The canonical SMILES for [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate is CCc1c(C(=O)NCCNC(=O)CN)ccc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)c1OC=O.

What is the InChIKey of [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate?

The InChIKey is UZNNIABIYWMGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O5/c1-2-16-17(28(41)35-9-8-33-22(40)13-32)3-5-19(25(16)43-15-39)37-26-27-36-14-20(38(27)11-10-34-26)18-4-6-21(42-12-7-31)24(30)23(18)29/h3-6,10-11,14-15H,2,8-9,12-13,32H2,1H3,(H,33,40)(H,34,37)(H,35,41).

What are the key properties of [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate?

[3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate has a molecular weight of 592.56 g/mol, XLogP of 2.22, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(2-aminoacetyl)amino]ethylcarbamoyl]-6-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate is sourced from PubChem (CID 166593328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).