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

C26H25F2N3O5S — CID 24997399

IUPACN-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCOCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)c3F)c2c1
InChIInChI=1S/C26H25F2N3O5S/c1-15(2)16-4-6-18(7-5-16)37(33,34)31-22-9-8-21(27)23(24(22)28)25(32)20-14-30-26-19(20)12-17(13-29-26)36-11-10-35-3/h4-9,12-15,31H,10-11H2,1-3H3,(H,29,30)
InChIKeyUHCNHTMFMPKBLG-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.02
Rot. Bonds10

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

N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 24997399) has the molecular formula C26H25F2N3O5S and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID24997399
Molecular FormulaC26H25F2N3O5S
Molecular Weight529.57 g/mol
Exact Mass529.15
IUPAC NameN-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCOCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)c3F)c2c1
InChIInChI=1S/C26H25F2N3O5S/c1-15(2)16-4-6-18(7-5-16)37(33,34)31-22-9-8-21(27)23(24(22)28)25(32)20-14-30-26-19(20)12-17(13-29-26)36-11-10-35-3/h4-9,12-15,31H,10-11H2,1-3H3,(H,29,30)
InChIKeyUHCNHTMFMPKBLG-UHFFFAOYSA-N
XLogP5.02
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.02
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]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide (CID 24997399) is N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide is COCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)c3F)c2c1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is UHCNHTMFMPKBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O5S/c1-15(2)16-4-6-18(7-5-16)37(33,34)31-22-9-8-21(27)23(24(22)28)25(32)20-14-30-26-19(20)12-17(13-29-26)36-11-10-35-3/h4-9,12-15,31H,10-11H2,1-3H3,(H,29,30).
What are the key properties of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide?
N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 529.57 g/mol, XLogP of 5.02, 10 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]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 24997399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).