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

C20H17FN4O3S2 — CID 126686471

IUPAC3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(C)cnc32)cc1
InChIInChI=1S/C20H17FN4O3S2/c1-12-4-6-14(7-5-12)30(27,28)25-11-16(15-8-13(2)9-23-19(15)25)18-22-10-17(21)20(24-18)29(3)26/h4-11H,1-3H3
InChIKeyZOBHOTYDSKCGIK-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.22
Rot. Bonds4

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

3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 126686471) has the molecular formula C20H17FN4O3S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID126686471
Molecular FormulaC20H17FN4O3S2
Molecular Weight444.51 g/mol
Exact Mass444.07
IUPAC Name3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(C)cnc32)cc1
InChIInChI=1S/C20H17FN4O3S2/c1-12-4-6-14(7-5-12)30(27,28)25-11-16(15-8-13(2)9-23-19(15)25)18-22-10-17(21)20(24-18)29(3)26/h4-11H,1-3H3
InChIKeyZOBHOTYDSKCGIK-UHFFFAOYSA-N
XLogP3.22
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 126686471) is 3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(C)cnc32)cc1.
What is the InChIKey of 3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is ZOBHOTYDSKCGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S2/c1-12-4-6-14(7-5-12)30(27,28)25-11-16(15-8-13(2)9-23-19(15)25)18-22-10-17(21)20(24-18)29(3)26/h4-11H,1-3H3.
What are the key properties of 3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 444.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 126686471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).