5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine

C14H13F4N3OS — CID 91616041

IUPAC5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1ccc(F)cn1
InChIInChI=1S/C14H13F4N3OS/c1-9(10-3-5-12(19-7-10)14(16,17)18)23(2,22)21-13-6-4-11(15)8-20-13/h3-8H,1-2H3,(H,20,21,22)
InChIKeyHXXYWZRDZWVWEV-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.12
Rot. Bonds3

About 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine

5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine (PubChem CID 91616041) has the molecular formula C14H13F4N3OS and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine
PubChem CID91616041
Molecular FormulaC14H13F4N3OS
Molecular Weight347.34 g/mol
Exact Mass347.07
IUPAC Name5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1ccc(F)cn1
InChIInChI=1S/C14H13F4N3OS/c1-9(10-3-5-12(19-7-10)14(16,17)18)23(2,22)21-13-6-4-11(15)8-20-13/h3-8H,1-2H3,(H,20,21,22)
InChIKeyHXXYWZRDZWVWEV-UHFFFAOYSA-N
XLogP3.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
CID 91399401
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine
CID 91545992
4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
CID 90762080
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine
CID 91480387
4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
CID 91350432
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]methanesulfonamide
CID 141181632
N-(5-acetyl-2-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 167658935
ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate
CID 91182630
2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole
CID 90738479
2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 59943629
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655
N-(5-acetyl-2-pyridinyl)-4-methylbenzenesulfonamide
CID 100923791

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine?
The IUPAC name of 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine (CID 91616041) is 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine.
What is the SMILES notation for 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine?
The canonical SMILES for 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine is CC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1ccc(F)cn1.
What is the InChIKey of 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine?
The InChIKey is HXXYWZRDZWVWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3OS/c1-9(10-3-5-12(19-7-10)14(16,17)18)23(2,22)21-13-6-4-11(15)8-20-13/h3-8H,1-2H3,(H,20,21,22).
What are the key properties of 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine?
5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine has a molecular weight of 347.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine is sourced from PubChem (CID 91616041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).