ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate

C18H17BrF2N2O2S — CID 156826277

IUPACethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Br)s1
InChIInChI=1S/C18H17BrF2N2O2S/c1-2-25-17(24)14-5-4-11(26-14)7-10-3-6-15(22-16(10)19)23-8-12-13(9-23)18(12,20)21/h3-6,12-13H,2,7-9H2,1H3
InChIKeyQMDBIUHLKUNZAZ-UHFFFAOYSA-N
MW443.31 g/mol
LogP4.37
Rot. Bonds5

About ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate

ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate (PubChem CID 156826277) has the molecular formula C18H17BrF2N2O2S and a molecular weight of 443.31 g/mol. Its IUPAC name is ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate
PubChem CID156826277
Molecular FormulaC18H17BrF2N2O2S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Nameethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Br)s1
InChIInChI=1S/C18H17BrF2N2O2S/c1-2-25-17(24)14-5-4-11(26-14)7-10-3-6-15(22-16(10)19)23-8-12-13(9-23)18(12,20)21/h3-6,12-13H,2,7-9H2,1H3
InChIKeyQMDBIUHLKUNZAZ-UHFFFAOYSA-N
XLogP4.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate (CID 156826277) is ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Br)s1.
What is the InChIKey of ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate?
The InChIKey is QMDBIUHLKUNZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2S/c1-2-25-17(24)14-5-4-11(26-14)7-10-3-6-15(22-16(10)19)23-8-12-13(9-23)18(12,20)21/h3-6,12-13H,2,7-9H2,1H3.
What are the key properties of ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate?
ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate has a molecular weight of 443.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 156826277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).