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1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea

C22H20F4N8O3 — CID 162722583

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea
SMILESCCN(Cc1cn(Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2F)nn1)C(=O)Nc1cccnc1OC
InChIInChI=1S/C22H20F4N8O3/c1-3-33(22(35)28-17-5-4-6-27-20(17)36-2)9-13-10-34(32-29-13)11-14-15(23)7-12(8-16(14)24)19-30-31-21(37-19)18(25)26/h4-8,10,18H,3,9,11H2,1-2H3,(H,28,35)
InChIKeyWHAWCDZNRXUXPU-UHFFFAOYSA-N
MW520.45 g/mol
LogP4.05
Rot. Bonds9

About 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea

1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea (PubChem CID 162722583) has the molecular formula C22H20F4N8O3 and a molecular weight of 520.45 g/mol. Its IUPAC name is 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea
PubChem CID162722583
Molecular FormulaC22H20F4N8O3
Molecular Weight520.45 g/mol
Exact Mass520.16
IUPAC Name1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea
SMILESCCN(Cc1cn(Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2F)nn1)C(=O)Nc1cccnc1OC
InChIInChI=1S/C22H20F4N8O3/c1-3-33(22(35)28-17-5-4-6-27-20(17)36-2)9-13-10-34(32-29-13)11-14-15(23)7-12(8-16(14)24)19-30-31-21(37-19)18(25)26/h4-8,10,18H,3,9,11H2,1-2H3,(H,28,35)
InChIKeyWHAWCDZNRXUXPU-UHFFFAOYSA-N
XLogP4.05
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea (CID 162722583) is 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea is CCN(Cc1cn(Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2F)nn1)C(=O)Nc1cccnc1OC.
What is the InChIKey of 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea?
The InChIKey is WHAWCDZNRXUXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N8O3/c1-3-33(22(35)28-17-5-4-6-27-20(17)36-2)9-13-10-34(32-29-13)11-14-15(23)7-12(8-16(14)24)19-30-31-21(37-19)18(25)26/h4-8,10,18H,3,9,11H2,1-2H3,(H,28,35).
What are the key properties of 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea?
1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea has a molecular weight of 520.45 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]methyl]-1-ethyl-3-(2-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 162722583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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