5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine

C25H18BrF3N4O2S — CID 90030573

IUPAC5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H18BrF3N4O2S/c1-16-5-7-21(8-6-16)36(34,35)33-15-23(22-10-20(26)12-30-24(22)33)18-11-31-32(14-18)13-17-3-2-4-19(9-17)25(27,28)29/h2-12,14-15H,13H2,1H3
InChIKeyBIZDAXDZMDBLAE-UHFFFAOYSA-N
MW575.41 g/mol
LogP6.27
Rot. Bonds5

About 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine

5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 90030573) has the molecular formula C25H18BrF3N4O2S and a molecular weight of 575.41 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID90030573
Molecular FormulaC25H18BrF3N4O2S
Molecular Weight575.41 g/mol
Exact Mass574.03
IUPAC Name5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H18BrF3N4O2S/c1-16-5-7-21(8-6-16)36(34,35)33-15-23(22-10-20(26)12-30-24(22)33)18-11-31-32(14-18)13-17-3-2-4-19(9-17)25(27,28)29/h2-12,14-15H,13H2,1H3
InChIKeyBIZDAXDZMDBLAE-UHFFFAOYSA-N
XLogP6.27
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.41
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine (CID 90030573) is 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is BIZDAXDZMDBLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF3N4O2S/c1-16-5-7-21(8-6-16)36(34,35)33-15-23(22-10-20(26)12-30-24(22)33)18-11-31-32(14-18)13-17-3-2-4-19(9-17)25(27,28)29/h2-12,14-15H,13H2,1H3.
What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 575.41 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90030573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).