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

C25H22BrF2N3O5S — CID 142518430

IUPACtert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(NC(=O)OC(C)(C)C)cc4F)ccnc32)cc1
InChIInChI=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)
InChIKeyJWXZBEDBFJDCMA-UHFFFAOYSA-N
MW594.43 g/mol
LogP6.76
Rot. Bonds5

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 Nametert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate
PubChem CID142518430
Molecular FormulaC25H22BrF2N3O5S
Molecular Weight594.43 g/mol
Exact Mass593.04
IUPAC Nametert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(NC(=O)OC(C)(C)C)cc4F)ccnc32)cc1
InChIInChI=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)
InChIKeyJWXZBEDBFJDCMA-UHFFFAOYSA-N
XLogP6.76
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).