1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

C23H20F2N4O3S — CID 172827954

About 1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 172827954) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 172827954
• Molecular Formula: C23H20F2N4O3S
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.12
• IUPAC Name: 1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCC(c1ccc(F)c(C(=O)c2c[nH]c3ncc(Nc4ccccc4)cc23)c1F)S(N)(=O)=O
• InChI: InChI=1S/C23H20F2N4O3S/c1-2-19(33(26,31)32)15-8-9-18(24)20(21(15)25)22(30)17-12-28-23-16(17)10-14(11-27-23)29-13-6-4-3-5-7-13/h3-12,19,29H,2H2,1H3,(H,27,28)(H2,26,31,32)
• InChIKey: VCZHWOQLBWSSEK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 117.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide (CID 172827954) is 1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide.

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

The canonical SMILES for 1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide is CCC(c1ccc(F)c(C(=O)c2c[nH]c3ncc(Nc4ccccc4)cc23)c1F)S(N)(=O)=O.

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

The InChIKey is VCZHWOQLBWSSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-2-19(33(26,31)32)15-8-9-18(24)20(21(15)25)22(30)17-12-28-23-16(17)10-14(11-27-23)29-13-6-4-3-5-7-13/h3-12,19,29H,2H2,1H3,(H,27,28)(H2,26,31,32).

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

1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 470.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-anilino-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172827954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).