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

C25H20BrFN4O2S — CID 118524045

IUPAC5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cn(Cc4cccc(F)c4)nc3C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H20BrFN4O2S/c1-16-6-8-21(9-7-16)34(32,33)31-15-24(22-11-19(26)12-28-25(22)31)23-14-30(29-17(23)2)13-18-4-3-5-20(27)10-18/h3-12,14-15H,13H2,1-2H3
InChIKeyIUIOZHHJZMPAPN-UHFFFAOYSA-N
MW539.43 g/mol
LogP5.70
Rot. Bonds5

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

5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 118524045) has the molecular formula C25H20BrFN4O2S and a molecular weight of 539.43 g/mol. Its IUPAC name is 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID118524045
Molecular FormulaC25H20BrFN4O2S
Molecular Weight539.43 g/mol
Exact Mass538.05
IUPAC Name5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cn(Cc4cccc(F)c4)nc3C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H20BrFN4O2S/c1-16-6-8-21(9-7-16)34(32,33)31-15-24(22-11-19(26)12-28-25(22)31)23-14-30(29-17(23)2)13-18-4-3-5-20(27)10-18/h3-12,14-15H,13H2,1-2H3
InChIKeyIUIOZHHJZMPAPN-UHFFFAOYSA-N
XLogP5.70
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 55.70
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-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 118524045) is 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cn(Cc4cccc(F)c4)nc3C)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is IUIOZHHJZMPAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O2S/c1-16-6-8-21(9-7-16)34(32,33)31-15-24(22-11-19(26)12-28-25(22)31)23-14-30(29-17(23)2)13-18-4-3-5-20(27)10-18/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 539.43 g/mol, XLogP of 5.70, 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-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118524045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).