1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C28H28F2N4O4S — CID 172763862

About 1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 172763862) has the molecular formula C28H28F2N4O4S and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 172763862
• Molecular Formula: C28H28F2N4O4S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCC(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(CN5CCOCC5)c4)cc23)c1F)S(N)(=O)=O
• InChI: InChI=1S/C28H28F2N4O4S/c1-2-24(39(31,36)37)20-6-7-23(29)25(26(20)30)27(35)22-15-33-28-21(22)13-19(14-32-28)18-5-3-4-17(12-18)16-34-8-10-38-11-9-34/h3-7,12-15,24H,2,8-11,16H2,1H3,(H,32,33)(H2,31,36,37)
• InChIKey: MAYJCSWUXWLJFU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 118.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 172763862) is 1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

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

The canonical SMILES for 1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCC(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(CN5CCOCC5)c4)cc23)c1F)S(N)(=O)=O.

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

The InChIKey is MAYJCSWUXWLJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4S/c1-2-24(39(31,36)37)20-6-7-23(29)25(26(20)30)27(35)22-15-33-28-21(22)13-19(14-32-28)18-5-3-4-17(12-18)16-34-8-10-38-11-9-34/h3-7,12-15,24H,2,8-11,16H2,1H3,(H,32,33)(H2,31,36,37).

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

1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 554.62 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 172763862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).