4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one

C28H24F2N4O4S — CID 118110301

About 4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 118110301) has the molecular formula C28H24F2N4O4S and a molecular weight of 550.59 g/mol. Its IUPAC name is 4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 118110301
• Molecular Formula: C28H24F2N4O4S
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.15
• IUPAC Name: 4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: CNc1cc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(S(=O)(=O)c4ccc(C)cc4)cc23)cc1N
• InChI: InChI=1S/C28H24F2N4O4S/c1-15-4-7-17(8-5-15)39(36,37)26-12-19-20(14-34(3)28(35)27(19)33-26)18-11-22(31)23(32-2)13-25(18)38-24-9-6-16(29)10-21(24)30/h4-14,32-33H,31H2,1-3H3
• InChIKey: YXFZIUYNHUMVFF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 119.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 118110301) is 4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one.

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

The canonical SMILES for 4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one is CNc1cc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(S(=O)(=O)c4ccc(C)cc4)cc23)cc1N.

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

The InChIKey is YXFZIUYNHUMVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O4S/c1-15-4-7-17(8-5-15)39(36,37)26-12-19-20(14-34(3)28(35)27(19)33-26)18-11-22(31)23(32-2)13-25(18)38-24-9-6-16(29)10-21(24)30/h4-14,32-33H,31H2,1-3H3.

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

4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 550.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 118110301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).