ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate

C34H38ClFN8O4 — CID 159919700

IUPACethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2Cl)cn1.CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2F)cn1
InChIInChI=1S/C17H19ClN4O2.C17H19FN4O2/c2*1-2-24-17(23)14-9-21(10-19-14)6-11-3-4-15(20-16(11)18)22-7-12-5-13(12)8-22/h2*3-4,9-10,12-13H,2,5-8H2,1H3
InChIKeyNYFUYGRTPRXGKR-UHFFFAOYSA-N
MW677.18 g/mol
LogP4.71
Rot. Bonds10

About ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate (PubChem CID 159919700) has the molecular formula C34H38ClFN8O4 and a molecular weight of 677.18 g/mol. Its IUPAC name is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate
PubChem CID159919700
Molecular FormulaC34H38ClFN8O4
Molecular Weight677.18 g/mol
Exact Mass676.27
IUPAC Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2Cl)cn1.CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2F)cn1
InChIInChI=1S/C17H19ClN4O2.C17H19FN4O2/c2*1-2-24-17(23)14-9-21(10-19-14)6-11-3-4-15(20-16(11)18)22-7-12-5-13(12)8-22/h2*3-4,9-10,12-13H,2,5-8H2,1H3
InChIKeyNYFUYGRTPRXGKR-UHFFFAOYSA-N
XLogP4.71
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.18
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate (CID 159919700) is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2Cl)cn1.CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2F)cn1.
What is the InChIKey of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate?
The InChIKey is NYFUYGRTPRXGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2.C17H19FN4O2/c2*1-2-24-17(23)14-9-21(10-19-14)6-11-3-4-15(20-16(11)18)22-7-12-5-13(12)8-22/h2*3-4,9-10,12-13H,2,5-8H2,1H3.
What are the key properties of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate?
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate has a molecular weight of 677.18 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]imidazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 159919700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).