2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine

C20H20F2N6S — CID 139729924

IUPAC2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(Cc2ccccn2)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C20H20F2N6S/c1-13(2)19-20(29-17-10-14(21)9-15(22)11-17)28(12-16-5-3-4-7-24-16)18(26-19)6-8-25-27-23/h3-5,7,9-11,13H,6,8,12H2,1-2H3
InChIKeyDOGNUIAQXKJUES-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.73
Rot. Bonds8

About 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine

2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine (PubChem CID 139729924) has the molecular formula C20H20F2N6S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
PubChem CID139729924
Molecular FormulaC20H20F2N6S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(Cc2ccccn2)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C20H20F2N6S/c1-13(2)19-20(29-17-10-14(21)9-15(22)11-17)28(12-16-5-3-4-7-24-16)18(26-19)6-8-25-27-23/h3-5,7,9-11,13H,6,8,12H2,1-2H3
InChIKeyDOGNUIAQXKJUES-UHFFFAOYSA-N
XLogP5.73
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine?
The IUPAC name of 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine (CID 139729924) is 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine is CC(C)c1nc(CCN=[N+]=[N-])n(Cc2ccccn2)c1Sc1cc(F)cc(F)c1.
What is the InChIKey of 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine?
The InChIKey is DOGNUIAQXKJUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6S/c1-13(2)19-20(29-17-10-14(21)9-15(22)11-17)28(12-16-5-3-4-7-24-16)18(26-19)6-8-25-27-23/h3-5,7,9-11,13H,6,8,12H2,1-2H3.
What are the key properties of 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine?
2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine has a molecular weight of 414.49 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139729924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).