1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide

C17H16BrF2N3O3S — CID 172727152

About 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide

1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 172727152) has the molecular formula C17H16BrF2N3O3S and a molecular weight of 460.30 g/mol. Its IUPAC name is 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 172727152
• Molecular Formula: C17H16BrF2N3O3S
• Molecular Weight: 460.30 g/mol
• Exact Mass: 459.01
• IUPAC Name: 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCC(c1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F)S(N)(=O)=O
• InChI: InChI=1S/C17H16BrF2N3O3S/c1-2-13(27(21,25)26)9-3-4-12(19)14(15(9)20)16(24)11-7-23-17-10(11)5-8(18)6-22-17/h3-7,13,16,24H,2H2,1H3,(H,22,23)(H2,21,25,26)
• InChIKey: HHLCANQFGQYRIL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 109.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.30
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 172727152) is 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?

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

What is the InChIKey of 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is HHLCANQFGQYRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N3O3S/c1-2-13(27(21,25)26)9-3-4-12(19)14(15(9)20)16(24)11-7-23-17-10(11)5-8(18)6-22-17/h3-7,13,16,24H,2H2,1H3,(H,22,23)(H2,21,25,26).

What are the key properties of 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?

1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 460.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172727152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).