N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C25H23F2N5O3S — CID 123739734

About N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 123739734) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 123739734
• Molecular Formula: C25H23F2N5O3S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.15
• IUPAC Name: N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N)c(/C=N/C)c4)cc23)c1F
• InChI: InChI=1S/C25H23F2N5O3S/c1-3-8-36(34,35)32-21-7-5-19(26)22(23(21)27)24(33)18-13-31-25-17(18)10-15(12-30-25)14-4-6-20(28)16(9-14)11-29-2/h4-7,9-13,32H,3,8,28H2,1-2H3,(H,30,31)/b29-11+
• InChIKey: NNIUTZZZMMNAAE-VPUKRXIYSA-N
• XLogP: 4.52
• TPSA: 130.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 123739734) is N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N)c(/C=N/C)c4)cc23)c1F.

What is the InChIKey of N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is NNIUTZZZMMNAAE-VPUKRXIYSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-3-8-36(34,35)32-21-7-5-19(26)22(23(21)27)24(33)18-13-31-25-17(18)10-15(12-30-25)14-4-6-20(28)16(9-14)11-29-2/h4-7,9-13,32H,3,8,28H2,1-2H3,(H,30,31)/b29-11+.

What are the key properties of N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 511.55 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 123739734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).