N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

C28H29F2N3O5S — CID 58252019

About N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58252019) has the molecular formula C28H29F2N3O5S and a molecular weight of 557.62 g/mol. Its IUPAC name is N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 58252019
• Molecular Formula: C28H29F2N3O5S
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]c(-c4cccc(OCCOCC)c4)cc3c2)c1F
• InChI: InChI=1S/C28H29F2N3O5S/c1-3-12-39(35,36)33-23-9-8-22(29)26(27(23)30)25(34)14-18-13-20-16-24(32-28(20)31-17-18)19-6-5-7-21(15-19)38-11-10-37-4-2/h5-9,13,15-17,33H,3-4,10-12,14H2,1-2H3,(H,31,32)
• InChIKey: MVHGRZGTWCIINH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58252019) is N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]c(-c4cccc(OCCOCC)c4)cc3c2)c1F.

What is the InChIKey of N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is MVHGRZGTWCIINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O5S/c1-3-12-39(35,36)33-23-9-8-22(29)26(27(23)30)25(34)14-18-13-20-16-24(32-28(20)31-17-18)19-6-5-7-21(15-19)38-11-10-37-4-2/h5-9,13,15-17,33H,3-4,10-12,14H2,1-2H3,(H,31,32).

What are the key properties of N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 557.62 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58252019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).