5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

C18H17BrF2N4O2S — CID 162742078

About 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162742078) has the molecular formula C18H17BrF2N4O2S and a molecular weight of 471.33 g/mol. Its IUPAC name is 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162742078
• Molecular Formula: C18H17BrF2N4O2S
• Molecular Weight: 471.33 g/mol
• Exact Mass: 470.02
• IUPAC Name: 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)N(C)S(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F
• InChI: InChI=1S/C18H17BrF2N4O2S/c1-9(2)25(3)28(27)24-14-5-4-13(20)15(16(14)21)17(26)12-8-23-18-11(12)6-10(19)7-22-18/h4-9,24H,1-3H3,(H,22,23)
• InChIKey: ADXANSMKOJPXGF-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.33
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 162742078) is 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)N(C)S(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.

What is the InChIKey of 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ADXANSMKOJPXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N4O2S/c1-9(2)25(3)28(27)24-14-5-4-13(20)15(16(14)21)17(26)12-8-23-18-11(12)6-10(19)7-22-18/h4-9,24H,1-3H3,(H,22,23).

What are the key properties of 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?

5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 471.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162742078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).