sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate

C27H25F3N5NaO4 — CID 118235787

About sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate

sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate (PubChem CID 118235787) has the molecular formula C27H25F3N5NaO4 and a molecular weight of 563.51 g/mol. Its IUPAC name is sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate
• PubChem CID: 118235787
• Molecular Formula: C27H25F3N5NaO4
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.18
• IUPAC Name: sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate
• SMILES: Cc1nc2cc(F)c(-c3cnc(N4CCC(CO)(C(=O)[O-])CC4)nc3)cn2c1Cc1ccccc1OC(F)F.[Na+]
• InChI: InChI=1S/C27H26F3N5O4.Na/c1-16-21(10-17-4-2-3-5-22(17)39-25(29)30)35-14-19(20(28)11-23(35)33-16)18-12-31-26(32-13-18)34-8-6-27(15-36,7-9-34)24(37)38;/h2-5,11-14,25,36H,6-10,15H2,1H3,(H,37,38);/q;+1/p-1
• InChIKey: KHBAEJMRBNANMG-UHFFFAOYSA-M
• XLogP: -0.24
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate?

The IUPAC name of sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate (CID 118235787) is sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate.

What is the SMILES notation for sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate?

The canonical SMILES for sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate is Cc1nc2cc(F)c(-c3cnc(N4CCC(CO)(C(=O)[O-])CC4)nc3)cn2c1Cc1ccccc1OC(F)F.[Na+].

What is the InChIKey of sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate?

The InChIKey is KHBAEJMRBNANMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26F3N5O4.Na/c1-16-21(10-17-4-2-3-5-22(17)39-25(29)30)35-14-19(20(28)11-23(35)33-16)18-12-31-26(32-13-18)34-8-6-27(15-36,7-9-34)24(37)38;/h2-5,11-14,25,36H,6-10,15H2,1H3,(H,37,38);/q;+1/p-1.

What are the key properties of sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate?

sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate has a molecular weight of 563.51 g/mol, XLogP of -0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-(hydroxymethyl)piperidine-4-carboxylate is sourced from PubChem (CID 118235787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).