4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid

C11H9F2N3O2S — CID 79554211

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2nccn2C(F)F)ccn1
InChIInChI=1S/C11H9F2N3O2S/c12-11(13)16-4-3-15-9(16)6-19-7-1-2-14-8(5-7)10(17)18/h1-5,11H,6H2,(H,17,18)
InChIKeyGOAWMBLFTCYQHJ-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.66
Rot. Bonds5

About 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid

4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554211) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79554211
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2nccn2C(F)F)ccn1
InChIInChI=1S/C11H9F2N3O2S/c12-11(13)16-4-3-15-9(16)6-19-7-1-2-14-8(5-7)10(17)18/h1-5,11H,6H2,(H,17,18)
InChIKeyGOAWMBLFTCYQHJ-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 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid (CID 79554211) is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid is O=C(O)c1cc(SCc2nccn2C(F)F)ccn1.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is GOAWMBLFTCYQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c12-11(13)16-4-3-15-9(16)6-19-7-1-2-14-8(5-7)10(17)18/h1-5,11H,6H2,(H,17,18).
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid?
4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-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 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).