5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C19H14F2N4O2S2 — CID 67285948

IUPAC5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F
InChIInChI=1S/C19H14F2N4O2S2/c1-11-3-5-13(6-4-11)29(26,27)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)28-2/h3-10H,1-2H3
InChIKeyBAZIDJZAUHSKRX-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.04
Rot. Bonds4

About 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 67285948) has the molecular formula C19H14F2N4O2S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID67285948
Molecular FormulaC19H14F2N4O2S2
Molecular Weight432.48 g/mol
Exact Mass432.05
IUPAC Name5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F
InChIInChI=1S/C19H14F2N4O2S2/c1-11-3-5-13(6-4-11)29(26,27)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)28-2/h3-10H,1-2H3
InChIKeyBAZIDJZAUHSKRX-UHFFFAOYSA-N
XLogP4.04
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 67285948) is 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is CSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F.
What is the InChIKey of 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is BAZIDJZAUHSKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S2/c1-11-3-5-13(6-4-11)29(26,27)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)28-2/h3-10H,1-2H3.
What are the key properties of 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 432.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67285948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).