3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid

C₂₅H₂₄F₂N₆O₄ — CID 154943038

About 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid

3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid (PubChem CID 154943038) has the molecular formula C₂₅H₂₄F₂N₆O₄ and a molecular weight of 510.50 g/mol. Its IUPAC name is 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid
• PubChem CID: 154943038
• Molecular Formula: C₂₅H₂₄F₂N₆O₄
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.18
• IUPAC Name: 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC(CN)C(=O)O
• InChI: InChI=1S/C25H24F2N6O4/c1-3-13-10-14(4-5-15(13)24(34)32-17(11-28)25(35)36)31-22-23-30-12-18(33(23)9-8-29-22)16-6-7-19(37-2)21(27)20(16)26/h4-10,12,17H,3,11,28H2,1-2H3,(H,29,31)(H,32,34)(H,35,36)
• InChIKey: MEJVHNCADMHWEN-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 143.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid?

The IUPAC name of 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid (CID 154943038) is 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid.

What is the SMILES notation for 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid?

The canonical SMILES for 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC(CN)C(=O)O.

What is the InChIKey of 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid?

The InChIKey is MEJVHNCADMHWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O4/c1-3-13-10-14(4-5-15(13)24(34)32-17(11-28)25(35)36)31-22-23-30-12-18(33(23)9-8-29-22)16-6-7-19(37-2)21(27)20(16)26/h4-10,12,17H,3,11,28H2,1-2H3,(H,29,31)(H,32,34)(H,35,36).

What are the key properties of 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid?

3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid has a molecular weight of 510.50 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 154943038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154943038 — identifiers, structure, computed properties (public domain)

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