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

C30H22F5N3O5S — CID 58087071

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

N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58087071) has the molecular formula C30H22F5N3O5S and a molecular weight of 631.58 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]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 58087071
• Molecular Formula: C30H22F5N3O5S
• Molecular Weight: 631.58 g/mol
• Exact Mass: 631.12
• IUPAC Name: N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: COCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c3c2)cc1
• InChI: InChI=1S/C30H22F5N3O5S/c1-42-12-13-43-20-6-2-17(3-7-20)18-14-22-23(16-37-29(22)36-15-18)28(39)26-24(31)10-11-25(27(26)32)38-44(40,41)21-8-4-19(5-9-21)30(33,34)35/h2-11,14-16,38H,12-13H2,1H3,(H,36,37)
• InChIKey: JKXFZOKQCZACFJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.58
LogP ≤ 5	6.58
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-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 58087071) is N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

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]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is COCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c3c2)cc1.

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

The InChIKey is JKXFZOKQCZACFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F5N3O5S/c1-42-12-13-43-20-6-2-17(3-7-20)18-14-22-23(16-37-29(22)36-15-18)28(39)26-24(31)10-11-25(27(26)32)38-44(40,41)21-8-4-19(5-9-21)30(33,34)35/h2-11,14-16,38H,12-13H2,1H3,(H,36,37).

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]-4-(trifluoromethyl)benzenesulfonamide?

N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 631.58 g/mol, XLogP of 6.58, 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-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58087071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).