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

C25H20BrF3N4O5S — CID 137424471

IUPAC1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(NC(=O)NCC5(F)COC5)cc4F)ccnc32)cc1
InChIInChI=1S/C25H20BrF3N4O5S/c1-14-2-4-16(5-3-14)39(35,36)33-10-17(26)21-20(6-7-30-23(21)33)38-22-18(27)8-15(9-19(22)28)32-24(34)31-11-25(29)12-37-13-25/h2-10H,11-13H2,1H3,(H2,31,32,34)
InChIKeyHFPALFZSOOQTPT-UHFFFAOYSA-N
MW625.42 g/mol
LogP5.27
Rot. Bonds7

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

1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea (PubChem CID 137424471) has the molecular formula C25H20BrF3N4O5S and a molecular weight of 625.42 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-[(3-fluorooxetan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
PubChem CID137424471
Molecular FormulaC25H20BrF3N4O5S
Molecular Weight625.42 g/mol
Exact Mass624.03
IUPAC Name1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(NC(=O)NCC5(F)COC5)cc4F)ccnc32)cc1
InChIInChI=1S/C25H20BrF3N4O5S/c1-14-2-4-16(5-3-14)39(35,36)33-10-17(26)21-20(6-7-30-23(21)33)38-22-18(27)8-15(9-19(22)28)32-24(34)31-11-25(29)12-37-13-25/h2-10H,11-13H2,1H3,(H2,31,32,34)
InChIKeyHFPALFZSOOQTPT-UHFFFAOYSA-N
XLogP5.27
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.42
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-[(3-fluorooxetan-3-yl)methyl]urea?
The IUPAC name of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea (CID 137424471) is 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-fluorooxetan-3-yl)methyl]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-[(3-fluorooxetan-3-yl)methyl]urea?
The canonical SMILES for 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea is Cc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(NC(=O)NCC5(F)COC5)cc4F)ccnc32)cc1.
What is the InChIKey of 1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea?
The InChIKey is HFPALFZSOOQTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3N4O5S/c1-14-2-4-16(5-3-14)39(35,36)33-10-17(26)21-20(6-7-30-23(21)33)38-22-18(27)8-15(9-19(22)28)32-24(34)31-11-25(29)12-37-13-25/h2-10H,11-13H2,1H3,(H2,31,32,34).
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-[(3-fluorooxetan-3-yl)methyl]urea?
1-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea has a molecular weight of 625.42 g/mol, XLogP of 5.27, 7 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-[(3-fluorooxetan-3-yl)methyl]urea is sourced from PubChem (CID 137424471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).