Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate

C₂₅H₂₂BrF₂N₃O₅S — CID 142518430

About Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate

Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate (PubChem CID 142518430) has the molecular formula C₂₅H₂₂BrF₂N₃O₅S and a molecular weight of 594.43 g/mol. Its IUPAC name is tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate
• PubChem CID: 142518430
• Molecular Formula: C₂₅H₂₂BrF₂N₃O₅S
• Molecular Weight: 594.43 g/mol
• Exact Mass: 593.04
• IUPAC Name: tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(NC(=O)OC(C)(C)C)cc4F)ccnc32)cc1
• InChI: InChI=1S/C25H22BrF2N3O5S/c1-14-5-7-16(8-6-14)37(33,34)31-13-17(26)21-20(9-10-29-23(21)31)35-22-18(27)11-15(12-19(22)28)30-24(32)36-25(2,3)4/h5-13H,1-4H3,(H,30,32)
• InChIKey: JWXZBEDBFJDCMA-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.43
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate?

The IUPAC name of Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate (CID 142518430) is tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate.

What is the SMILES notation for Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate?

The canonical SMILES for Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(NC(=O)OC(C)(C)C)cc4F)ccnc32)cc1.

What is the InChIKey of Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate?

The InChIKey is JWXZBEDBFJDCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF2N3O5S/c1-14-5-7-16(8-6-14)37(33,34)31-13-17(26)21-20(9-10-29-23(21)31)35-22-18(27)11-15(12-19(22)28)30-24(32)36-25(2,3)4/h5-13H,1-4H3,(H,30,32).

What are the key properties of Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate?

Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate has a molecular weight of 594.43 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate is sourced from PubChem (CID 142518430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142518430 — identifiers, structure, computed properties (public domain)

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