[8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate

C30H21F3N4O7S — CID 118467617

About [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate

[8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 118467617) has the molecular formula C30H21F3N4O7S and a molecular weight of 638.58 g/mol. Its IUPAC name is [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 118467617
• Molecular Formula: C30H21F3N4O7S
• Molecular Weight: 638.58 g/mol
• Exact Mass: 638.11
• IUPAC Name: [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc5c4OC(OC(=O)C(F)(F)F)(c4ccccn4)C(=O)N5)cn(C)c(=O)c32)cc1
• InChI: InChI=1S/C30H21F3N4O7S/c1-17-9-11-18(12-10-17)45(41,42)37-15-13-19-21(16-36(2)26(38)24(19)37)20-6-5-7-22-25(20)43-29(27(39)35-22,23-8-3-4-14-34-23)44-28(40)30(31,32)33/h3-16H,1-2H3,(H,35,39)
• InChIKey: OYJVXDXKTSNNGM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 138.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate (CID 118467617) is [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc5c4OC(OC(=O)C(F)(F)F)(c4ccccn4)C(=O)N5)cn(C)c(=O)c32)cc1.

What is the InChIKey of [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is OYJVXDXKTSNNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O7S/c1-17-9-11-18(12-10-17)45(41,42)37-15-13-19-21(16-36(2)26(38)24(19)37)20-6-5-7-22-25(20)43-29(27(39)35-22,23-8-3-4-14-34-23)44-28(40)30(31,32)33/h3-16H,1-2H3,(H,35,39).

What are the key properties of [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?

[8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 638.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118467617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).