2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

C20H29BrN4O3S2 — CID 134545992

About 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 134545992) has the molecular formula C20H29BrN4O3S2 and a molecular weight of 517.52 g/mol. Its IUPAC name is 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

• Compound Name: 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
• PubChem CID: 134545992
• Molecular Formula: C20H29BrN4O3S2
• Molecular Weight: 517.52 g/mol
• Exact Mass: 516.09
• IUPAC Name: 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
• SMILES: CC(C)CS(=O)(=O)n1cc(-c2cnn(COCCS(C)(C)C)c2)c2cc(Br)ncc21
• InChI: InChI=1S/C20H29BrN4O3S2/c1-15(2)13-30(26,27)25-12-18(17-8-20(21)22-10-19(17)25)16-9-23-24(11-16)14-28-6-7-29(3,4)5/h8-12,15H,6-7,13-14H2,1-5H3
• InChIKey: JDQIFGQDZQNMRT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 79.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?

The IUPAC name of 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 134545992) is 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

What is the SMILES notation for 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?

The canonical SMILES for 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is CC(C)CS(=O)(=O)n1cc(-c2cnn(COCCS(C)(C)C)c2)c2cc(Br)ncc21.

What is the InChIKey of 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?

The InChIKey is JDQIFGQDZQNMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O3S2/c1-15(2)13-30(26,27)25-12-18(17-8-20(21)22-10-19(17)25)16-9-23-24(11-16)14-28-6-7-29(3,4)5/h8-12,15H,6-7,13-14H2,1-5H3.

What are the key properties of 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?

2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 517.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 134545992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).