4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

C19H15FN4O4S2 — CID 123774119

IUPAC4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ncc(Cc2c[nH]c3ncc(F)c(S(=O)(=O)c4ccccc4)c23)cn1
InChIInChI=1S/C19H15FN4O4S2/c1-29(25,26)19-23-8-12(9-24-19)7-13-10-21-18-16(13)17(15(20)11-22-18)30(27,28)14-5-3-2-4-6-14/h2-6,8-11H,7H2,1H3,(H,21,22)
InChIKeyGIAJLZNSDYNHAY-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.32
Rot. Bonds5

About 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123774119) has the molecular formula C19H15FN4O4S2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID123774119
Molecular FormulaC19H15FN4O4S2
Molecular Weight446.49 g/mol
Exact Mass446.05
IUPAC Name4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ncc(Cc2c[nH]c3ncc(F)c(S(=O)(=O)c4ccccc4)c23)cn1
InChIInChI=1S/C19H15FN4O4S2/c1-29(25,26)19-23-8-12(9-24-19)7-13-10-21-18-16(13)17(15(20)11-22-18)30(27,28)14-5-3-2-4-6-14/h2-6,8-11H,7H2,1H3,(H,21,22)
InChIKeyGIAJLZNSDYNHAY-UHFFFAOYSA-N
XLogP2.32
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine
CID 22028181
N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648953
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinesulfonamide
CID 59406184
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-pyrimidinesulfonamide
CID 59406262
N-(1,1-dioxothian-4-yl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-sulfonamide
CID 59406271
N-[3-[[[2-(4-fluorophenyl)-5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 71504922
4-[5-(4-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206291
4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206983
5-(2-Fluoro-4-(2-(isopropylsulfonyl)pyridine-3-yl)phenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90313389
US10966980, Example 197
CID 118869001
2-amino-4-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 137637765

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (CID 123774119) is 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1ncc(Cc2c[nH]c3ncc(F)c(S(=O)(=O)c4ccccc4)c23)cn1.
What is the InChIKey of 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GIAJLZNSDYNHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O4S2/c1-29(25,26)19-23-8-12(9-24-19)7-13-10-21-18-16(13)17(15(20)11-22-18)30(27,28)14-5-3-2-4-6-14/h2-6,8-11H,7H2,1H3,(H,21,22).
What are the key properties of 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 446.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123774119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).