6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid

C11H9F2N3O2S — CID 61304846

IUPAC6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nccn2C(F)F)nc1
InChIInChI=1S/C11H9F2N3O2S/c12-11(13)16-4-3-14-8(16)6-19-9-2-1-7(5-15-9)10(17)18/h1-5,11H,6H2,(H,17,18)
InChIKeyAGOJYFJTUOUMIL-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.66
Rot. Bonds5

About 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid

6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 61304846) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.28 g/mol. Its IUPAC name is 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID61304846
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nccn2C(F)F)nc1
InChIInChI=1S/C11H9F2N3O2S/c12-11(13)16-4-3-14-8(16)6-19-9-2-1-7(5-15-9)10(17)18/h1-5,11H,6H2,(H,17,18)
InChIKeyAGOJYFJTUOUMIL-UHFFFAOYSA-N
XLogP2.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 61304846) is 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(SCc2nccn2C(F)F)nc1.
What is the InChIKey of 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is AGOJYFJTUOUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c12-11(13)16-4-3-14-8(16)6-19-9-2-1-7(5-15-9)10(17)18/h1-5,11H,6H2,(H,17,18).
What are the key properties of 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid?
6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 285.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 61304846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).