N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

C26H24ClF2N3O6S — CID 164938929

About N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (PubChem CID 164938929) has the molecular formula C26H24ClF2N3O6S and a molecular weight of 580.01 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 164938929
• Molecular Formula: C26H24ClF2N3O6S
• Molecular Weight: 580.01 g/mol
• Exact Mass: 579.10
• IUPAC Name: N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccc(OCC(O)CO)cc4Cl)cc23)c1F
• InChI: InChI=1S/C26H24ClF2N3O6S/c1-2-7-39(36,37)32-24-22(28)6-5-18(23(24)29)25(35)20-11-31-26-19(20)8-14(10-30-26)17-4-3-16(9-21(17)27)38-13-15(34)12-33/h3-6,8-11,15,32-34H,2,7,12-13H2,1H3,(H,30,31)
• InChIKey: PMUZGWROOPLMBT-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 141.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.01
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (CID 164938929) is N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccc(OCC(O)CO)cc4Cl)cc23)c1F.

What is the InChIKey of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?

The InChIKey is PMUZGWROOPLMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O6S/c1-2-7-39(36,37)32-24-22(28)6-5-18(23(24)29)25(35)20-11-31-26-19(20)8-14(10-30-26)17-4-3-16(9-21(17)27)38-13-15(34)12-33/h3-6,8-11,15,32-34H,2,7,12-13H2,1H3,(H,30,31).

What are the key properties of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide has a molecular weight of 580.01 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 164938929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).