5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C24H17BrF2N4O2S — CID 118200980

IUPAC5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)cc(F)c4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H17BrF2N4O2S/c1-15-2-4-21(5-3-15)34(32,33)31-14-23(22-8-18(25)11-28-24(22)31)17-10-29-30(13-17)12-16-6-19(26)9-20(27)7-16/h2-11,13-14H,12H2,1H3
InChIKeyZCMPFJAMBDEYIJ-UHFFFAOYSA-N
MW543.39 g/mol
LogP5.53
Rot. Bonds5

About 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 118200980) has the molecular formula C24H17BrF2N4O2S and a molecular weight of 543.39 g/mol. Its IUPAC name is 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID118200980
Molecular FormulaC24H17BrF2N4O2S
Molecular Weight543.39 g/mol
Exact Mass542.02
IUPAC Name5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)cc(F)c4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H17BrF2N4O2S/c1-15-2-4-21(5-3-15)34(32,33)31-14-23(22-8-18(25)11-28-24(22)31)17-10-29-30(13-17)12-16-6-19(26)9-20(27)7-16/h2-11,13-14H,12H2,1H3
InChIKeyZCMPFJAMBDEYIJ-UHFFFAOYSA-N
XLogP5.53
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.39
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 118200980) is 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)cc(F)c4)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is ZCMPFJAMBDEYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF2N4O2S/c1-15-2-4-21(5-3-15)34(32,33)31-14-23(22-8-18(25)11-28-24(22)31)17-10-29-30(13-17)12-16-6-19(26)9-20(27)7-16/h2-11,13-14H,12H2,1H3.
What are the key properties of 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 543.39 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118200980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).