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

C24H18F5N3O5S — CID 25030631

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

N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 25030631) has the molecular formula C24H18F5N3O5S and a molecular weight of 555.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 25030631
• Molecular Formula: C24H18F5N3O5S
• Molecular Weight: 555.48 g/mol
• Exact Mass: 555.09
• IUPAC Name: N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: COCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c2c1
• InChI: InChI=1S/C24H18F5N3O5S/c1-36-8-9-37-14-10-16-17(12-31-23(16)30-11-14)22(33)20-18(25)6-7-19(21(20)26)32-38(34,35)15-4-2-13(3-5-15)24(27,28)29/h2-7,10-12,32H,8-9H2,1H3,(H,30,31)
• InChIKey: NHKMOKSLFWCXDQ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	4.92
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-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 25030631) is N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is COCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)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-(trifluoromethyl)benzenesulfonamide?

The InChIKey is NHKMOKSLFWCXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O5S/c1-36-8-9-37-14-10-16-17(12-31-23(16)30-11-14)22(33)20-18(25)6-7-19(21(20)26)32-38(34,35)15-4-2-13(3-5-15)24(27,28)29/h2-7,10-12,32H,8-9H2,1H3,(H,30,31).

What are the key properties of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 555.48 g/mol, XLogP of 4.92, 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]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25030631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).