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

C19H20F2N2O2S — CID 170225060

IUPACethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2ccc(N3CC4[C@H](C3)C4(F)F)nc2C)s1
InChIInChI=1S/C19H20F2N2O2S/c1-3-25-18(24)16-6-5-13(26-16)8-12-4-7-17(22-11(12)2)23-9-14-15(10-23)19(14,20)21/h4-7,14-15H,3,8-10H2,1-2H3/t14-,15?/m0/s1
InChIKeyLBIUEZBUCHFUSZ-MLCCFXAWSA-N
MW378.44 g/mol
LogP3.92
Rot. Bonds5

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

ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate (PubChem CID 170225060) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate
PubChem CID170225060
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC Nameethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2ccc(N3CC4[C@H](C3)C4(F)F)nc2C)s1
InChIInChI=1S/C19H20F2N2O2S/c1-3-25-18(24)16-6-5-13(26-16)8-12-4-7-17(22-11(12)2)23-9-14-15(10-23)19(14,20)21/h4-7,14-15H,3,8-10H2,1-2H3/t14-,15?/m0/s1
InChIKeyLBIUEZBUCHFUSZ-MLCCFXAWSA-N
XLogP3.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate (CID 170225060) is ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(Cc2ccc(N3CC4[C@H](C3)C4(F)F)nc2C)s1.
What is the InChIKey of ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate?
The InChIKey is LBIUEZBUCHFUSZ-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c1-3-25-18(24)16-6-5-13(26-16)8-12-4-7-17(22-11(12)2)23-9-14-15(10-23)19(14,20)21/h4-7,14-15H,3,8-10H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate?
ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 170225060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).