(2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C15H11F4N3O2S — CID 58905042

IUPAC(2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-c2ccccn2)n1)OC1CC(F)(F)C1(F)F
InChIInChI=1S/C15H11F4N3O2S/c16-14(17)7-11(15(14,18)19)24-12(23)8-25-13-21-6-4-10(22-13)9-3-1-2-5-20-9/h1-6,11H,7-8H2
InChIKeyCVVVIELDHLRBDX-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.22
Rot. Bonds5

About (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

(2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58905042) has the molecular formula C15H11F4N3O2S and a molecular weight of 373.33 g/mol. Its IUPAC name is (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name(2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58905042
Molecular FormulaC15H11F4N3O2S
Molecular Weight373.33 g/mol
Exact Mass373.05
IUPAC Name(2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C(CSc1nccc(-c2ccccn2)n1)OC1CC(F)(F)C1(F)F
InChIInChI=1S/C15H11F4N3O2S/c16-14(17)7-11(15(14,18)19)24-12(23)8-25-13-21-6-4-10(22-13)9-3-1-2-5-20-9/h1-6,11H,7-8H2
InChIKeyCVVVIELDHLRBDX-UHFFFAOYSA-N
XLogP3.22
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58905042) is (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is O=C(CSc1nccc(-c2ccccn2)n1)OC1CC(F)(F)C1(F)F.
What is the InChIKey of (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is CVVVIELDHLRBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O2S/c16-14(17)7-11(15(14,18)19)24-12(23)8-25-13-21-6-4-10(22-13)9-3-1-2-5-20-9/h1-6,11H,7-8H2.
What are the key properties of (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
(2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 373.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3-tetrafluorocyclobutyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58905042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).