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

C19H20F2N2O3S — CID 156826444

IUPACethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)s1
InChIInChI=1S/C19H20F2N2O3S/c1-2-26-18(25)16-5-4-12(27-16)7-11-3-6-17(22-15(11)10-24)23-8-13-14(9-23)19(13,20)21/h3-6,13-14,24H,2,7-10H2,1H3
InChIKeyACJYYHRTTITAST-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.10
Rot. Bonds6

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

ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate (PubChem CID 156826444) 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-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate
PubChem CID156826444
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-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)s1
InChIInChI=1S/C19H20F2N2O3S/c1-2-26-18(25)16-5-4-12(27-16)7-11-3-6-17(22-15(11)10-24)23-8-13-14(9-23)19(13,20)21/h3-6,13-14,24H,2,7-10H2,1H3
InChIKeyACJYYHRTTITAST-UHFFFAOYSA-N
XLogP3.10
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.10
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-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate (CID 156826444) is ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)s1.
What is the InChIKey of ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate?
The InChIKey is ACJYYHRTTITAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-2-26-18(25)16-5-4-12(27-16)7-11-3-6-17(22-15(11)10-24)23-8-13-14(9-23)19(13,20)21/h3-6,13-14,24H,2,7-10H2,1H3.
What are the key properties of ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate?
ethyl 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 3.10, 6 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-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 156826444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).