4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C23H21F2N3O3S — CID 135226794

About 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135226794) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 135226794
• Molecular Formula: C23H21F2N3O3S
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.13
• IUPAC Name: 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: [H]N=S(=O)(c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C(C)C
• InChI: InChI=1S/C23H21F2N3O3S/c1-13(2)32(26,30)15-5-7-20(31-21-6-4-14(24)10-19(21)25)17(11-15)18-12-28(3)23(29)22-16(18)8-9-27-22/h4-13,26-27H,1-3H3
• InChIKey: LEOSMRUYIPRXGD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135226794) is 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is [H]N=S(=O)(c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C(C)C.

What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is LEOSMRUYIPRXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c1-13(2)32(26,30)15-5-7-20(31-21-6-4-14(24)10-19(21)25)17(11-15)18-12-28(3)23(29)22-16(18)8-9-27-22/h4-13,26-27H,1-3H3.

What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 457.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135226794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).