4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid

C34H30F3N7O6 — CID 118235421

About 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 118235421) has the molecular formula C34H30F3N7O6 and a molecular weight of 689.65 g/mol. Its IUPAC name is 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 118235421
• Molecular Formula: C34H30F3N7O6
• Molecular Weight: 689.65 g/mol
• Exact Mass: 689.22
• IUPAC Name: 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(c2ncc(-c3cn4c(Cc5ccccc5OC(F)F)c(COc5cccc(N6CCOC6=O)c5)nc4cc3F)cn2)CC1
• InChI: InChI=1S/C34H30F3N7O6/c35-26-16-30-40-27(20-49-24-6-3-5-23(15-24)43-12-13-48-34(43)47)28(14-21-4-1-2-7-29(21)50-31(36)37)44(30)19-25(26)22-17-38-32(39-18-22)41-8-10-42(11-9-41)33(45)46/h1-7,15-19,31H,8-14,20H2,(H,45,46)
• InChIKey: PSGWKLFJRKHDEJ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 134.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 118235421) is 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(-c3cn4c(Cc5ccccc5OC(F)F)c(COc5cccc(N6CCOC6=O)c5)nc4cc3F)cn2)CC1.

What is the InChIKey of 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The InChIKey is PSGWKLFJRKHDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N7O6/c35-26-16-30-40-27(20-49-24-6-3-5-23(15-24)43-12-13-48-34(43)47)28(14-21-4-1-2-7-29(21)50-31(36)37)44(30)19-25(26)22-17-38-32(39-18-22)41-8-10-42(11-9-41)33(45)46/h1-7,15-19,31H,8-14,20H2,(H,45,46).

What are the key properties of 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid?

4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 689.65 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118235421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).