ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate

C22H22BrFN4O5S — CID 139208115

About ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate

ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate (PubChem CID 139208115) has the molecular formula C22H22BrFN4O5S and a molecular weight of 553.41 g/mol. Its IUPAC name is ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate
• PubChem CID: 139208115
• Molecular Formula: C22H22BrFN4O5S
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.05
• IUPAC Name: ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate
• SMILES: CCOC(=O)NS(=O)(=O)N1CC=C(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2Br)CC1
• InChI: InChI=1S/C22H22BrFN4O5S/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/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,25,26)(H,27,29)
• InChIKey: OSSZBHJTYYVDEM-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?

The IUPAC name of ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate (CID 139208115) is ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate.

What is the SMILES notation for ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?

The canonical SMILES for ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate is CCOC(=O)NS(=O)(=O)N1CC=C(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]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?

The InChIKey is OSSZBHJTYYVDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O5S/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/h4-7,9,12H,3,8,10-11H2,1-2H3,(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]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?

ethyl N-[[4-[3-bromo-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate has a molecular weight of 553.41 g/mol, XLogP of 4.22, 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]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate is sourced from PubChem (CID 139208115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).