ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate

C22H24BrFN4O5S — CID 139208112

IUPACethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2Br)CC1
InChIInChI=1S/C22H24BrFN4O5S/c1-3-33-22(29)27-34(30,31)28-10-7-13(8-11-28)20-19(23)18-15(6-9-25-21(18)26-20)16-12-14(24)4-5-17(16)32-2/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyBFDXYYQIJSFSDG-UHFFFAOYSA-N
MW555.43 g/mol
LogP4.31
Rot. Bonds6

About ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate

ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate (PubChem CID 139208112) has the molecular formula C22H24BrFN4O5S and a molecular weight of 555.43 g/mol. Its IUPAC name is ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate
PubChem CID139208112
Molecular FormulaC22H24BrFN4O5S
Molecular Weight555.43 g/mol
Exact Mass554.06
IUPAC Nameethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2Br)CC1
InChIInChI=1S/C22H24BrFN4O5S/c1-3-33-22(29)27-34(30,31)28-10-7-13(8-11-28)20-19(23)18-15(6-9-25-21(18)26-20)16-12-14(24)4-5-17(16)32-2/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyBFDXYYQIJSFSDG-UHFFFAOYSA-N
XLogP4.31
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate (CID 139208112) is ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCC(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2Br)CC1.
What is the InChIKey of ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate?
The InChIKey is BFDXYYQIJSFSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O5S/c1-3-33-22(29)27-34(30,31)28-10-7-13(8-11-28)20-19(23)18-15(6-9-25-21(18)26-20)16-12-14(24)4-5-17(16)32-2/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate?
ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate has a molecular weight of 555.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 139208112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).