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

C32H36F2N6O4 — CID 154943137

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

3-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperidin-1-yl]propanoic acid (PubChem CID 154943137) has the molecular formula C32H36F2N6O4 and a molecular weight of 606.67 g/mol. Its IUPAC name is 3-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperidin-1-yl]propanoic acid
• PubChem CID: 154943137
• Molecular Formula: C32H36F2N6O4
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.28
• IUPAC Name: 3-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperidin-1-yl]propanoic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCC1CCN(CCC(=O)O)CC1
• InChI: InChI=1S/C32H36F2N6O4/c1-3-21-18-22(4-5-23(21)32(43)36-12-8-20-9-14-39(15-10-20)16-11-27(41)42)38-30-31-37-19-25(40(31)17-13-35-30)24-6-7-26(44-2)29(34)28(24)33/h4-7,13,17-20H,3,8-12,14-16H2,1-2H3,(H,35,38)(H,36,43)(H,41,42)
• InChIKey: HRZYQBMJGXPBLO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperidin-1-yl]propanoic acid (CID 154943137) is 3-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperidin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperidin-1-yl]propanoic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCC1CCN(CCC(=O)O)CC1.

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

The InChIKey is HRZYQBMJGXPBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O4/c1-3-21-18-22(4-5-23(21)32(43)36-12-8-20-9-14-39(15-10-20)16-11-27(41)42)38-30-31-37-19-25(40(31)17-13-35-30)24-6-7-26(44-2)29(34)28(24)33/h4-7,13,17-20H,3,8-12,14-16H2,1-2H3,(H,35,38)(H,36,43)(H,41,42).

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

3-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperidin-1-yl]propanoic acid has a molecular weight of 606.67 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 154943137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).