3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C32H26BrN3O5 — CID 170882694

About 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882694) has the molecular formula C32H26BrN3O5 and a molecular weight of 612.48 g/mol. Its IUPAC name is 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882694
• Molecular Formula: C32H26BrN3O5
• Molecular Weight: 612.48 g/mol
• Exact Mass: 611.11
• IUPAC Name: 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: COc1ccc(-c2nc3ccc(Br)cn3c2CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
• InChI: InChI=1S/C32H26BrN3O5/c1-40-21-13-10-19(11-14-21)30-28(36-17-20(33)12-15-29(36)35-30)16-27(31(37)38)34-32(39)41-18-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-15,17,26-27H,16,18H2,1H3,(H,34,39)(H,37,38)
• InChIKey: VZUZMWLKNFZADJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.48
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882694) is 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1ccc(-c2nc3ccc(Br)cn3c2CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.

What is the InChIKey of 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is VZUZMWLKNFZADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN3O5/c1-40-21-13-10-19(11-14-21)30-28(36-17-20(33)12-15-29(36)35-30)16-27(31(37)38)34-32(39)41-18-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-15,17,26-27H,16,18H2,1H3,(H,34,39)(H,37,38).

What are the key properties of 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 612.48 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).