[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate

C26H32F2N4O5 — CID 58431902

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate (PubChem CID 58431902) has the molecular formula C26H32F2N4O5 and a molecular weight of 518.56 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate
• PubChem CID: 58431902
• Molecular Formula: C26H32F2N4O5
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.23
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1ncc2cccc(COC(=O)CCC(F)(F)CO)n12
• InChI: InChI=1S/C26H32F2N4O5/c1-25(2,29)24(35)31-21(16-36-14-18-7-4-3-5-8-18)23-30-13-19-9-6-10-20(32(19)23)15-37-22(34)11-12-26(27,28)17-33/h3-10,13,21,33H,11-12,14-17,29H2,1-2H3,(H,31,35)/t21-/m1/s1
• InChIKey: AXHNWNMAEPLILX-OAQYLSRUSA-N
• XLogP: 2.90
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate (CID 58431902) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1ncc2cccc(COC(=O)CCC(F)(F)CO)n12.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate?

The InChIKey is AXHNWNMAEPLILX-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32F2N4O5/c1-25(2,29)24(35)31-21(16-36-14-18-7-4-3-5-8-18)23-30-13-19-9-6-10-20(32(19)23)15-37-22(34)11-12-26(27,28)17-33/h3-10,13,21,33H,11-12,14-17,29H2,1-2H3,(H,31,35)/t21-/m1/s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate has a molecular weight of 518.56 g/mol, XLogP of 2.90, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 4,4-difluoro-5-hydroxypentanoate is sourced from PubChem (CID 58431902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).