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

C27H25ClF2N5NaO3 — CID 118235638

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

sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118235638) has the molecular formula C27H25ClF2N5NaO3 and a molecular weight of 563.97 g/mol. Its IUPAC name is sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 118235638
• Molecular Formula: C27H25ClF2N5NaO3
• Molecular Weight: 563.97 g/mol
• Exact Mass: 563.15
• IUPAC Name: sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
• SMILES: Cc1nc2cc(Cl)c(-c3cnc(N4CCC(C)(C(=O)[O-])CC4)nc3)cn2c1Cc1ccccc1OC(F)F.[Na+]
• InChI: InChI=1S/C27H26ClF2N5O3.Na/c1-16-21(11-17-5-3-4-6-22(17)38-25(29)30)35-15-19(20(28)12-23(35)33-16)18-13-31-26(32-14-18)34-9-7-27(2,8-10-34)24(36)37;/h3-6,12-15,25H,7-11H2,1-2H3,(H,36,37);/q;+1/p-1
• InChIKey: MXCHARAAMXHHMD-UHFFFAOYSA-M
• XLogP: 1.31
• TPSA: 95.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.97
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (CID 118235638) is sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate.

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

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

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

The InChIKey is MXCHARAAMXHHMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26ClF2N5O3.Na/c1-16-21(11-17-5-3-4-6-22(17)38-25(29)30)35-15-19(20(28)12-23(35)33-16)18-13-31-26(32-14-18)34-9-7-27(2,8-10-34)24(36)37;/h3-6,12-15,25H,7-11H2,1-2H3,(H,36,37);/q;+1/p-1.

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

sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 563.97 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118235638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).