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

C26H25F2N3O5S — CID 58086410

IUPACN-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCOC)cc4)cc23)c1F
InChIInChI=1S/C26H25F2N3O5S/c1-3-12-37(33,34)31-22-9-8-21(27)23(24(22)28)25(32)20-15-30-26-19(20)13-17(14-29-26)16-4-6-18(7-5-16)36-11-10-35-2/h4-9,13-15,31H,3,10-12H2,1-2H3,(H,29,30)
InChIKeyQBZUBBSFNSLEAF-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.92
Rot. Bonds11

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

N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58086410) has the molecular formula C26H25F2N3O5S and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID58086410
Molecular FormulaC26H25F2N3O5S
Molecular Weight529.57 g/mol
Exact Mass529.15
IUPAC NameN-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCOC)cc4)cc23)c1F
InChIInChI=1S/C26H25F2N3O5S/c1-3-12-37(33,34)31-22-9-8-21(27)23(24(22)28)25(32)20-15-30-26-19(20)13-17(14-29-26)16-4-6-18(7-5-16)36-11-10-35-2/h4-9,13-15,31H,3,10-12H2,1-2H3,(H,29,30)
InChIKeyQBZUBBSFNSLEAF-UHFFFAOYSA-N
XLogP4.92
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 58086410) is N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCOC)cc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is QBZUBBSFNSLEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O5S/c1-3-12-37(33,34)31-22-9-8-21(27)23(24(22)28)25(32)20-15-30-26-19(20)13-17(14-29-26)16-4-6-18(7-5-16)36-11-10-35-2/h4-9,13-15,31H,3,10-12H2,1-2H3,(H,29,30).
What are the key properties of N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 529.57 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).