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

C27H22F2N4O4S — CID 66647093

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

N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 66647093) has the molecular formula C27H22F2N4O4S and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 66647093
• Molecular Formula: C27H22F2N4O4S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.13
• IUPAC Name: N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4c(-c5ccccc5)noc4C)cc23)c1F
• InChI: InChI=1S/C27H22F2N4O4S/c1-3-11-38(35,36)33-21-10-9-20(28)23(24(21)29)26(34)19-14-31-27-18(19)12-17(13-30-27)22-15(2)37-32-25(22)16-7-5-4-6-8-16/h4-10,12-14,33H,3,11H2,1-2H3,(H,30,31)
• InChIKey: DQJULNTUHDIXCE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 66647093) is N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4c(-c5ccccc5)noc4C)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is DQJULNTUHDIXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O4S/c1-3-11-38(35,36)33-21-10-9-20(28)23(24(21)29)26(34)19-14-31-27-18(19)12-17(13-30-27)22-15(2)37-32-25(22)16-7-5-4-6-8-16/h4-10,12-14,33H,3,11H2,1-2H3,(H,30,31).

What are the key properties of N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 536.56 g/mol, XLogP of 5.85, 8 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-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 66647093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).