azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate

C27H30F2N6O3 — CID 118235589

IUPACazanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCc1nc2ccc(-c3cnc(N4CCC(C)(C(=O)[O-])CC4)cn3)cn2c1Cc1ccccc1OC(F)F.[NH4+]
InChIInChI=1S/C27H27F2N5O3.H3N/c1-17-21(13-18-5-3-4-6-22(18)37-26(28)29)34-16-19(7-8-23(34)32-17)20-14-31-24(15-30-20)33-11-9-27(2,10-12-33)25(35)36;/h3-8,14-16,26H,9-13H2,1-2H3,(H,35,36);1H3
InChIKeyZOFJQLSYJOIVKG-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.02
Rot. Bonds7

About azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate

azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118235589) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameazanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate
PubChem CID118235589
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Nameazanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCc1nc2ccc(-c3cnc(N4CCC(C)(C(=O)[O-])CC4)cn3)cn2c1Cc1ccccc1OC(F)F.[NH4+]
InChIInChI=1S/C27H27F2N5O3.H3N/c1-17-21(13-18-5-3-4-6-22(18)37-26(28)29)34-16-19(7-8-23(34)32-17)20-14-31-24(15-30-20)33-11-9-27(2,10-12-33)25(35)36;/h3-8,14-16,26H,9-13H2,1-2H3,(H,35,36);1H3
InChIKeyZOFJQLSYJOIVKG-UHFFFAOYSA-N
XLogP4.02
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate (CID 118235589) is azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate is Cc1nc2ccc(-c3cnc(N4CCC(C)(C(=O)[O-])CC4)cn3)cn2c1Cc1ccccc1OC(F)F.[NH4+].
What is the InChIKey of azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate?
The InChIKey is ZOFJQLSYJOIVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3.H3N/c1-17-21(13-18-5-3-4-6-22(18)37-26(28)29)34-16-19(7-8-23(34)32-17)20-14-31-24(15-30-20)33-11-9-27(2,10-12-33)25(35)36;/h3-8,14-16,26H,9-13H2,1-2H3,(H,35,36);1H3.
What are the key properties of azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate?
azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118235589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).