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

C17H16F2N2O3S — CID 156826683

IUPAC5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)s1
InChIInChI=1S/C17H16F2N2O3S/c18-17(19)11-6-21(7-12(11)17)15-4-1-9(13(8-22)20-15)5-10-2-3-14(25-10)16(23)24/h1-4,11-12,22H,5-8H2,(H,23,24)
InChIKeyOXXKJONJNNWJMY-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.63
Rot. Bonds5

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

5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid (PubChem CID 156826683) has the molecular formula C17H16F2N2O3S and a molecular weight of 366.39 g/mol. Its IUPAC name is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid
PubChem CID156826683
Molecular FormulaC17H16F2N2O3S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)s1
InChIInChI=1S/C17H16F2N2O3S/c18-17(19)11-6-21(7-12(11)17)15-4-1-9(13(8-22)20-15)5-10-2-3-14(25-10)16(23)24/h1-4,11-12,22H,5-8H2,(H,23,24)
InChIKeyOXXKJONJNNWJMY-UHFFFAOYSA-N
XLogP2.63
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid (CID 156826683) is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)s1.
What is the InChIKey of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
The InChIKey is OXXKJONJNNWJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3S/c18-17(19)11-6-21(7-12(11)17)15-4-1-9(13(8-22)20-15)5-10-2-3-14(25-10)16(23)24/h1-4,11-12,22H,5-8H2,(H,23,24).
What are the key properties of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid has a molecular weight of 366.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 156826683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).