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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Related Compounds

4-[4-[2-(Trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 2100254
4-[4-(2,3,4-Trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 2550943
5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]pyrimidin-2-amine
CID 53311397
4-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1276160
2,5,6-Trimethyl-4-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-thieno[2,3-d]pyrimidine
CID 647994
4-[4-(4-Fluoro-benzenesulfonyl)-piperazin-1-yl]-5,6-dimethyl-thieno[2,3-d]pyrimidine
CID 1466659
4-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 2448681
4-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 16321748
5-(4-Fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553200
1-(Benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-b]pyridine
CID 137648205
4-methyl-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156017097
4-fluoro-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156019620

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).