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

C18H17BrF2N2O3S — CID 156826567

IUPACethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2Br)s1
InChIInChI=1S/C18H17BrF2N2O3S/c1-2-26-17(25)13-5-4-12(27-13)15(24)9-3-6-14(22-16(9)19)23-7-10-11(8-23)18(10,20)21/h3-6,10-11,15,24H,2,7-8H2,1H3
InChIKeyJQEPKMKWSGNORR-UHFFFAOYSA-N
MW459.31 g/mol
LogP3.87
Rot. Bonds5

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

ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate (PubChem CID 156826567) has the molecular formula C18H17BrF2N2O3S and a molecular weight of 459.31 g/mol. Its IUPAC name is ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate
PubChem CID156826567
Molecular FormulaC18H17BrF2N2O3S
Molecular Weight459.31 g/mol
Exact Mass458.01
IUPAC Nameethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2Br)s1
InChIInChI=1S/C18H17BrF2N2O3S/c1-2-26-17(25)13-5-4-12(27-13)15(24)9-3-6-14(22-16(9)19)23-7-10-11(8-23)18(10,20)21/h3-6,10-11,15,24H,2,7-8H2,1H3
InChIKeyJQEPKMKWSGNORR-UHFFFAOYSA-N
XLogP3.87
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-hydroxymethyl]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]-hydroxymethyl]thiophene-2-carboxylate (CID 156826567) is ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-hydroxymethyl]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]-hydroxymethyl]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]-hydroxymethyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(O)c2ccc(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]-hydroxymethyl]thiophene-2-carboxylate?
The InChIKey is JQEPKMKWSGNORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O3S/c1-2-26-17(25)13-5-4-12(27-13)15(24)9-3-6-14(22-16(9)19)23-7-10-11(8-23)18(10,20)21/h3-6,10-11,15,24H,2,7-8H2,1H3.
What are the key properties of ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate?
ethyl 5-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate has a molecular weight of 459.31 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-hydroxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 156826567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).