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

C32H37F2N7O4 — CID 154943023

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

4-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperazin-1-yl]butanoic acid (PubChem CID 154943023) has the molecular formula C32H37F2N7O4 and a molecular weight of 621.69 g/mol. Its IUPAC name is 4-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperazin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperazin-1-yl]butanoic acid
• PubChem CID: 154943023
• Molecular Formula: C32H37F2N7O4
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.29
• IUPAC Name: 4-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperazin-1-yl]butanoic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCN1CCN(CCCC(=O)O)CC1
• InChI: InChI=1S/C32H37F2N7O4/c1-3-21-19-22(6-7-23(21)32(44)36-10-13-40-17-15-39(16-18-40)12-4-5-27(42)43)38-30-31-37-20-25(41(31)14-11-35-30)24-8-9-26(45-2)29(34)28(24)33/h6-9,11,14,19-20H,3-5,10,12-13,15-18H2,1-2H3,(H,35,38)(H,36,44)(H,42,43)
• InChIKey: UXJRRHANLHZCIG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 124.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperazin-1-yl]butanoic acid (CID 154943023) is 4-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperazin-1-yl]butanoic acid.

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

The canonical SMILES for 4-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperazin-1-yl]butanoic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCN1CCN(CCCC(=O)O)CC1.

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

The InChIKey is UXJRRHANLHZCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N7O4/c1-3-21-19-22(6-7-23(21)32(44)36-10-13-40-17-15-39(16-18-40)12-4-5-27(42)43)38-30-31-37-20-25(41(31)14-11-35-30)24-8-9-26(45-2)29(34)28(24)33/h6-9,11,14,19-20H,3-5,10,12-13,15-18H2,1-2H3,(H,35,38)(H,36,44)(H,42,43).

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

4-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperazin-1-yl]butanoic acid has a molecular weight of 621.69 g/mol, XLogP of 4.20, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 154943023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).