3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine

C25H24F2N6O5S — CID 90116340

IUPAC3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N(C)C5CCOCC5)c4F)c3c2)cn1
InChIInChI=1S/C25H24F2N6O5S/c1-33(16-5-7-38-8-6-16)39(35,36)32-20-4-3-19(26)21(22(20)27)23(34)18-13-29-24-17(18)9-14(10-28-24)15-11-30-25(37-2)31-12-15/h3-4,9-13,16,32H,5-8H2,1-2H3,(H,28,29)
InChIKeyTZQLPDYOZKWTQM-UHFFFAOYSA-N
MW558.57 g/mol
LogP3.31
Rot. Bonds8

About 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine

3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90116340) has the molecular formula C25H24F2N6O5S and a molecular weight of 558.57 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90116340
Molecular FormulaC25H24F2N6O5S
Molecular Weight558.57 g/mol
Exact Mass558.15
IUPAC Name3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N(C)C5CCOCC5)c4F)c3c2)cn1
InChIInChI=1S/C25H24F2N6O5S/c1-33(16-5-7-38-8-6-16)39(35,36)32-20-4-3-19(26)21(22(20)27)23(34)18-13-29-24-17(18)9-14(10-28-24)15-11-30-25(37-2)31-12-15/h3-4,9-13,16,32H,5-8H2,1-2H3,(H,28,29)
InChIKeyTZQLPDYOZKWTQM-UHFFFAOYSA-N
XLogP3.31
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine 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 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90116340) is 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine is COc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N(C)C5CCOCC5)c4F)c3c2)cn1.
What is the InChIKey of 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is TZQLPDYOZKWTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O5S/c1-33(16-5-7-38-8-6-16)39(35,36)32-20-4-3-19(26)21(22(20)27)23(34)18-13-29-24-17(18)9-14(10-28-24)15-11-30-25(37-2)31-12-15/h3-4,9-13,16,32H,5-8H2,1-2H3,(H,28,29).
What are the key properties of 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 558.57 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-3-[[methyl(oxan-4-yl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90116340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).