ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate

C21H22F2N2O4S — CID 156826150

IUPACethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(=O)OCC)s1
InChIInChI=1S/C21H22F2N2O4S/c1-3-28-19(26)16-7-6-13(30-16)9-12-5-8-17(24-18(12)20(27)29-4-2)25-10-14-15(11-25)21(14,22)23/h5-8,14-15H,3-4,9-11H2,1-2H3
InChIKeyIAQOPOBOCGGSDL-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.79
Rot. Bonds7

About ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate

ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate (PubChem CID 156826150) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate
PubChem CID156826150
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Nameethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(=O)OCC)s1
InChIInChI=1S/C21H22F2N2O4S/c1-3-28-19(26)16-7-6-13(30-16)9-12-5-8-17(24-18(12)20(27)29-4-2)25-10-14-15(11-25)21(14,22)23/h5-8,14-15H,3-4,9-11H2,1-2H3
InChIKeyIAQOPOBOCGGSDL-UHFFFAOYSA-N
XLogP3.79
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate (CID 156826150) is ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate is CCOC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(=O)OCC)s1.
What is the InChIKey of ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate?
The InChIKey is IAQOPOBOCGGSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-3-28-19(26)16-7-6-13(30-16)9-12-5-8-17(24-18(12)20(27)29-4-2)25-10-14-15(11-25)21(14,22)23/h5-8,14-15H,3-4,9-11H2,1-2H3.
What are the key properties of ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate?
ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(5-ethoxycarbonylthiophen-2-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 156826150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).