4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide

C20H18F2N6O4S — CID 123150723

About 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide

4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide (PubChem CID 123150723) has the molecular formula C20H18F2N6O4S and a molecular weight of 476.47 g/mol. Its IUPAC name is 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide
• PubChem CID: 123150723
• Molecular Formula: C20H18F2N6O4S
• Molecular Weight: 476.47 g/mol
• Exact Mass: 476.11
• IUPAC Name: 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide
• SMILES: CNCCNS(=O)(=O)n1cc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)cn1
• InChI: InChI=1S/C20H18F2N6O4S/c1-23-4-5-27-33(29,30)28-11-14(9-26-28)13-6-15-16(10-25-19(15)24-8-13)12-2-3-17-18(7-12)32-20(21,22)31-17/h2-3,6-11,23,27H,4-5H2,1H3,(H,24,25)
• InChIKey: PWFFWUJTISMFPY-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide?

The IUPAC name of 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide (CID 123150723) is 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide.

What is the SMILES notation for 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide?

The canonical SMILES for 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide is CNCCNS(=O)(=O)n1cc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)cn1.

What is the InChIKey of 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide?

The InChIKey is PWFFWUJTISMFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O4S/c1-23-4-5-27-33(29,30)28-11-14(9-26-28)13-6-15-16(10-25-19(15)24-8-13)12-2-3-17-18(7-12)32-20(21,22)31-17/h2-3,6-11,23,27H,4-5H2,1H3,(H,24,25).

What are the key properties of 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide?

4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide has a molecular weight of 476.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[2-(methylamino)ethyl]pyrazole-1-sulfonamide is sourced from PubChem (CID 123150723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).