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

C23H18F3N3O5S — CID 25030413

IUPACN-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCOCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1
InChIInChI=1S/C23H18F3N3O5S/c1-33-7-8-34-14-10-16-17(12-28-23(16)27-11-14)22(30)20-18(25)5-6-19(21(20)26)29-35(31,32)15-4-2-3-13(24)9-15/h2-6,9-12,29H,7-8H2,1H3,(H,27,28)
InChIKeyPEFJDHZODJWAAQ-UHFFFAOYSA-N
MW505.47 g/mol
LogP4.04
Rot. Bonds9

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

N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 25030413) has the molecular formula C23H18F3N3O5S and a molecular weight of 505.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID25030413
Molecular FormulaC23H18F3N3O5S
Molecular Weight505.47 g/mol
Exact Mass505.09
IUPAC NameN-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCOCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1
InChIInChI=1S/C23H18F3N3O5S/c1-33-7-8-34-14-10-16-17(12-28-23(16)27-11-14)22(30)20-18(25)5-6-19(21(20)26)29-35(31,32)15-4-2-3-13(24)9-15/h2-6,9-12,29H,7-8H2,1H3,(H,27,28)
InChIKeyPEFJDHZODJWAAQ-UHFFFAOYSA-N
XLogP4.04
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 25030413) is N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is COCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is PEFJDHZODJWAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O5S/c1-33-7-8-34-14-10-16-17(12-28-23(16)27-11-14)22(30)20-18(25)5-6-19(21(20)26)29-35(31,32)15-4-2-3-13(24)9-15/h2-6,9-12,29H,7-8H2,1H3,(H,27,28).
What are the key properties of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 505.47 g/mol, XLogP of 4.04, 9 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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 25030413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).