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

C32H36F2N6O4 — CID 154943191

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

2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid (PubChem CID 154943191) has the molecular formula C32H36F2N6O4 and a molecular weight of 606.67 g/mol. Its IUPAC name is 2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid
• PubChem CID: 154943191
• Molecular Formula: C32H36F2N6O4
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.28
• IUPAC Name: 2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CCN(C(C)(C)C(=O)O)CC1
• InChI: InChI=1S/C32H36F2N6O4/c1-5-20-16-21(6-7-22(20)30(41)37-17-19-10-13-39(14-11-19)32(2,3)31(42)43)38-28-29-36-18-24(40(29)15-12-35-28)23-8-9-25(44-4)27(34)26(23)33/h6-9,12,15-16,18-19H,5,10-11,13-14,17H2,1-4H3,(H,35,38)(H,37,41)(H,42,43)
• InChIKey: SVWKZEXFMVAVBZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid (CID 154943191) is 2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CCN(C(C)(C)C(=O)O)CC1.

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

The InChIKey is SVWKZEXFMVAVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O4/c1-5-20-16-21(6-7-22(20)30(41)37-17-19-10-13-39(14-11-19)32(2,3)31(42)43)38-28-29-36-18-24(40(29)15-12-35-28)23-8-9-25(44-4)27(34)26(23)33/h6-9,12,15-16,18-19H,5,10-11,13-14,17H2,1-4H3,(H,35,38)(H,37,41)(H,42,43).

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

2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid has a molecular weight of 606.67 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 154943191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).