1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide

C18H19F2N3O4S — CID 172821653

About 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide

1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 172821653) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
• PubChem CID: 172821653
• Molecular Formula: C18H19F2N3O4S
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.11
• IUPAC Name: 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
• SMILES: CCC(c1ccc(F)c(C(O)c2c[nH]c3ncc(OC)cc23)c1F)S(N)(=O)=O
• InChI: InChI=1S/C18H19F2N3O4S/c1-3-14(28(21,25)26)10-4-5-13(19)15(16(10)20)17(24)12-8-23-18-11(12)6-9(27-2)7-22-18/h4-8,14,17,24H,3H2,1-2H3,(H,22,23)(H2,21,25,26)
• InChIKey: UHQUULMUSKXGSX-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 118.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?

The IUPAC name of 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (CID 172821653) is 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is CCC(c1ccc(F)c(C(O)c2c[nH]c3ncc(OC)cc23)c1F)S(N)(=O)=O.

What is the InChIKey of 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?

The InChIKey is UHQUULMUSKXGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-3-14(28(21,25)26)10-4-5-13(19)15(16(10)20)17(24)12-8-23-18-11(12)6-9(27-2)7-22-18/h4-8,14,17,24H,3H2,1-2H3,(H,22,23)(H2,21,25,26).

What are the key properties of 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?

1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 411.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 172821653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).