2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C25H25BrN4O4S — CID 175190996

IUPAC2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccccc1S(=O)(=O)n1c(Br)cc2c(Oc3cn(C4CC4)nc3C3CCOCC3)ccnc21
InChIInChI=1S/C25H25BrN4O4S/c1-16-4-2-3-5-22(16)35(31,32)30-23(26)14-19-20(8-11-27-25(19)30)34-21-15-29(18-6-7-18)28-24(21)17-9-12-33-13-10-17/h2-5,8,11,14-15,17-18H,6-7,9-10,12-13H2,1H3
InChIKeyATIJGZKKYKNFSL-UHFFFAOYSA-N
MW557.47 g/mol
LogP5.56
Rot. Bonds6

About 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 175190996) has the molecular formula C25H25BrN4O4S and a molecular weight of 557.47 g/mol. Its IUPAC name is 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID175190996
Molecular FormulaC25H25BrN4O4S
Molecular Weight557.47 g/mol
Exact Mass556.08
IUPAC Name2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccccc1S(=O)(=O)n1c(Br)cc2c(Oc3cn(C4CC4)nc3C3CCOCC3)ccnc21
InChIInChI=1S/C25H25BrN4O4S/c1-16-4-2-3-5-22(16)35(31,32)30-23(26)14-19-20(8-11-27-25(19)30)34-21-15-29(18-6-7-18)28-24(21)17-9-12-33-13-10-17/h2-5,8,11,14-15,17-18H,6-7,9-10,12-13H2,1H3
InChIKeyATIJGZKKYKNFSL-UHFFFAOYSA-N
XLogP5.56
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 175190996) is 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccccc1S(=O)(=O)n1c(Br)cc2c(Oc3cn(C4CC4)nc3C3CCOCC3)ccnc21.
What is the InChIKey of 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is ATIJGZKKYKNFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O4S/c1-16-4-2-3-5-22(16)35(31,32)30-23(26)14-19-20(8-11-27-25(19)30)34-21-15-29(18-6-7-18)28-24(21)17-9-12-33-13-10-17/h2-5,8,11,14-15,17-18H,6-7,9-10,12-13H2,1H3.
What are the key properties of 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 557.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 175190996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).