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

C18H18F2N2O2S — CID 156826478

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESCCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C18H18F2N2O2S/c1-2-14-10(7-11-4-5-15(25-11)17(23)24)3-6-16(21-14)22-8-12-13(9-22)18(12,19)20/h3-6,12-13H,2,7-9H2,1H3,(H,23,24)
InChIKeyPDZLYFSRPFRFLA-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.70
Rot. Bonds5

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

5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid (PubChem CID 156826478) has the molecular formula C18H18F2N2O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
PubChem CID156826478
Molecular FormulaC18H18F2N2O2S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESCCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C18H18F2N2O2S/c1-2-14-10(7-11-4-5-15(25-11)17(23)24)3-6-16(21-14)22-8-12-13(9-22)18(12,19)20/h3-6,12-13H,2,7-9H2,1H3,(H,23,24)
InChIKeyPDZLYFSRPFRFLA-UHFFFAOYSA-N
XLogP3.70
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.70
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-ethyl-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-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid (CID 156826478) is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-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-ethyl-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-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid is CCc1nc(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-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
The InChIKey is PDZLYFSRPFRFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2S/c1-2-14-10(7-11-4-5-15(25-11)17(23)24)3-6-16(21-14)22-8-12-13(9-22)18(12,19)20/h3-6,12-13H,2,7-9H2,1H3,(H,23,24).
What are the key properties of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 3.70, 5 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-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 156826478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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