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

C29H31F2N5O3 — CID 72722010

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

ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate (PubChem CID 72722010) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate
• PubChem CID: 72722010
• Molecular Formula: C29H31F2N5O3
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate
• SMILES: CCOC(=O)C1(C)CCCN(c2ncc(-c3ccc4nc(C)c(Cc5ccccc5OC(F)F)n4c3)cn2)C1
• InChI: InChI=1S/C29H31F2N5O3/c1-4-38-26(37)29(3)12-7-13-35(18-29)28-32-15-22(16-33-28)21-10-11-25-34-19(2)23(36(25)17-21)14-20-8-5-6-9-24(20)39-27(30)31/h5-6,8-11,15-17,27H,4,7,12-14,18H2,1-3H3
• InChIKey: XYOXYULYCFWTAO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 81.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate (CID 72722010) is ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate is CCOC(=O)C1(C)CCCN(c2ncc(-c3ccc4nc(C)c(Cc5ccccc5OC(F)F)n4c3)cn2)C1.

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

The InChIKey is XYOXYULYCFWTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-4-38-26(37)29(3)12-7-13-35(18-29)28-32-15-22(16-33-28)21-10-11-25-34-19(2)23(36(25)17-21)14-20-8-5-6-9-24(20)39-27(30)31/h5-6,8-11,15-17,27H,4,7,12-14,18H2,1-3H3.

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

ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 72722010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).