1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea

C24H21BrF2N4O5S — CID 137361993

IUPAC1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cc(F)c(Oc2ccnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1
InChIInChI=1S/C24H21BrF2N4O5S/c1-14-3-5-16(6-4-14)37(33,34)31-13-17(25)21-20(7-8-28-23(21)31)36-22-18(26)11-15(12-19(22)27)30-24(32)29-9-10-35-2/h3-8,11-13H,9-10H2,1-2H3,(H2,29,30,32)
InChIKeyYZSJUTBSRSUEPI-UHFFFAOYSA-N
MW595.42 g/mol
LogP5.18
Rot. Bonds8

About 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea

1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea (PubChem CID 137361993) has the molecular formula C24H21BrF2N4O5S and a molecular weight of 595.42 g/mol. Its IUPAC name is 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea
PubChem CID137361993
Molecular FormulaC24H21BrF2N4O5S
Molecular Weight595.42 g/mol
Exact Mass594.04
IUPAC Name1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cc(F)c(Oc2ccnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1
InChIInChI=1S/C24H21BrF2N4O5S/c1-14-3-5-16(6-4-14)37(33,34)31-13-17(25)21-20(7-8-28-23(21)31)36-22-18(26)11-15(12-19(22)27)30-24(32)29-9-10-35-2/h3-8,11-13H,9-10H2,1-2H3,(H2,29,30,32)
InChIKeyYZSJUTBSRSUEPI-UHFFFAOYSA-N
XLogP5.18
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.42
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea (CID 137361993) is 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cc(F)c(Oc2ccnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1.
What is the InChIKey of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea?
The InChIKey is YZSJUTBSRSUEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N4O5S/c1-14-3-5-16(6-4-14)37(33,34)31-13-17(25)21-20(7-8-28-23(21)31)36-22-18(26)11-15(12-19(22)27)30-24(32)29-9-10-35-2/h3-8,11-13H,9-10H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea?
1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea has a molecular weight of 595.42 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 137361993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).