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

C17H16F2N2O2S — CID 156826461

IUPAC5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C17H16F2N2O2S/c1-9-10(6-11-3-4-14(24-11)16(22)23)2-5-15(20-9)21-7-12-13(8-21)17(12,18)19/h2-5,12-13H,6-8H2,1H3,(H,22,23)
InChIKeyUTYXIOUBWDFBOX-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.44
Rot. Bonds4

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

5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid (PubChem CID 156826461) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
PubChem CID156826461
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C17H16F2N2O2S/c1-9-10(6-11-3-4-14(24-11)16(22)23)2-5-15(20-9)21-7-12-13(8-21)17(12,18)19/h2-5,12-13H,6-8H2,1H3,(H,22,23)
InChIKeyUTYXIOUBWDFBOX-UHFFFAOYSA-N
XLogP3.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methyl-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-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid (CID 156826461) is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-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-methyl-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-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
The InChIKey is UTYXIOUBWDFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c1-9-10(6-11-3-4-14(24-11)16(22)23)2-5-15(20-9)21-7-12-13(8-21)17(12,18)19/h2-5,12-13H,6-8H2,1H3,(H,22,23).
What are the key properties of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid has a molecular weight of 350.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-methyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 156826461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).