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

C24H20F3N3O4S — CID 66646598

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

N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 66646598) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 66646598
• Molecular Formula: C24H20F3N3O4S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.11
• IUPAC Name: N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(F)c(OC)c4)cc23)c1F
• InChI: InChI=1S/C24H20F3N3O4S/c1-3-8-35(32,33)30-19-7-6-18(26)21(22(19)27)23(31)16-12-29-24-15(16)9-14(11-28-24)13-4-5-17(25)20(10-13)34-2/h4-7,9-12,30H,3,8H2,1-2H3,(H,28,29)
• InChIKey: FVKQZXATJCKAQN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 66646598) is N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(F)c(OC)c4)cc23)c1F.

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

The InChIKey is FVKQZXATJCKAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-3-8-35(32,33)30-19-7-6-18(26)21(22(19)27)23(31)16-12-29-24-15(16)9-14(11-28-24)13-4-5-17(25)20(10-13)34-2/h4-7,9-12,30H,3,8H2,1-2H3,(H,28,29).

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

N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 503.50 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 66646598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).