3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine

C26H27F3N6O4S — CID 118235793

About 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine

3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine (PubChem CID 118235793) has the molecular formula C26H27F3N6O4S and a molecular weight of 576.60 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine
• PubChem CID: 118235793
• Molecular Formula: C26H27F3N6O4S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.18
• IUPAC Name: 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine
• SMILES: COCc1nc2cc(F)c(-c3cnc(N4CCN(S(C)(=O)=O)CC4)nc3)cn2c1Cc1ccccc1OC(F)F
• InChI: InChI=1S/C26H27F3N6O4S/c1-38-16-21-22(11-17-5-3-4-6-23(17)39-25(28)29)35-15-19(20(27)12-24(35)32-21)18-13-30-26(31-14-18)33-7-9-34(10-8-33)40(2,36)37/h3-6,12-15,25H,7-11,16H2,1-2H3
• InChIKey: HFPTXWLEKDIFIH-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 102.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine?

The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine (CID 118235793) is 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine.

What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine?

The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine is COCc1nc2cc(F)c(-c3cnc(N4CCN(S(C)(=O)=O)CC4)nc3)cn2c1Cc1ccccc1OC(F)F.

What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine?

The InChIKey is HFPTXWLEKDIFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4S/c1-38-16-21-22(11-17-5-3-4-6-23(17)39-25(28)29)35-15-19(20(27)12-24(35)32-21)18-13-30-26(31-14-18)33-7-9-34(10-8-33)40(2,36)37/h3-6,12-15,25H,7-11,16H2,1-2H3.

What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine?

3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine has a molecular weight of 576.60 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 118235793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).