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

C17H17F3N4O2 — CID 156825928

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2F)cn1
InChIInChI=1S/C17H17F3N4O2/c1-2-26-16(25)13-8-23(9-21-13)5-10-3-4-14(22-15(10)18)24-6-11-12(7-24)17(11,19)20/h3-4,8-9,11-12H,2,5-7H2,1H3
InChIKeyMGZMWQZJXPYZEN-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.34
Rot. Bonds5

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

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate (PubChem CID 156825928) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate
PubChem CID156825928
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2F)cn1
InChIInChI=1S/C17H17F3N4O2/c1-2-26-16(25)13-8-23(9-21-13)5-10-3-4-14(22-15(10)18)24-6-11-12(7-24)17(11,19)20/h3-4,8-9,11-12H,2,5-7H2,1H3
InChIKeyMGZMWQZJXPYZEN-UHFFFAOYSA-N
XLogP2.34
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate (CID 156825928) is ethyl 1-[[6-(6,6-difluoro-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2F)cn1.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate?
The InChIKey is MGZMWQZJXPYZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-2-26-16(25)13-8-23(9-21-13)5-10-3-4-14(22-15(10)18)24-6-11-12(7-24)17(11,19)20/h3-4,8-9,11-12H,2,5-7H2,1H3.
What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 156825928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).