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

C19H20F2N2O3S — CID 156826256

IUPACethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2C)s1
InChIInChI=1S/C19H20F2N2O3S/c1-3-26-18(25)15-6-5-14(27-15)17(24)11-4-7-16(22-10(11)2)23-8-12-13(9-23)19(12,20)21/h4-7,12-13,17,24H,3,8-9H2,1-2H3
InChIKeyLCYBJAHJNSSRHE-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.41
Rot. Bonds5

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

ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate (PubChem CID 156826256) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate
PubChem CID156826256
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Nameethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2C)s1
InChIInChI=1S/C19H20F2N2O3S/c1-3-26-18(25)15-6-5-14(27-15)17(24)11-4-7-16(22-10(11)2)23-8-12-13(9-23)19(12,20)21/h4-7,12-13,17,24H,3,8-9H2,1-2H3
InChIKeyLCYBJAHJNSSRHE-UHFFFAOYSA-N
XLogP3.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate (CID 156826256) is ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2C)s1.
What is the InChIKey of ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate?
The InChIKey is LCYBJAHJNSSRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-3-26-18(25)15-6-5-14(27-15)17(24)11-4-7-16(22-10(11)2)23-8-12-13(9-23)19(12,20)21/h4-7,12-13,17,24H,3,8-9H2,1-2H3.
What are the key properties of ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate?
ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 156826256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).