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

C23H20F2N4O2S — CID 135226786

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

4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135226786) has the molecular formula C23H20F2N4O2S and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 135226786
• Molecular Formula: C23H20F2N4O2S
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.13
• IUPAC Name: 4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: [H]N=S(=O)(c1ccc(Nc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C1CC1
• InChI: InChI=1S/C23H20F2N4O2S/c1-29-12-18(16-8-9-27-22(16)23(29)30)17-11-15(32(26,31)14-3-4-14)5-7-20(17)28-21-6-2-13(24)10-19(21)25/h2,5-12,14,26-28H,3-4H2,1H3
• InChIKey: OQOWIOXPMQICCS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 90.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135226786) is 4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

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

The canonical SMILES for 4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is [H]N=S(=O)(c1ccc(Nc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C1CC1.

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

The InChIKey is OQOWIOXPMQICCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2S/c1-29-12-18(16-8-9-27-22(16)23(29)30)17-11-15(32(26,31)14-3-4-14)5-7-20(17)28-21-6-2-13(24)10-19(21)25/h2,5-12,14,26-28H,3-4H2,1H3.

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

4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 454.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135226786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).