4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one

C30H25F3N4O4S — CID 135332455

About 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one

4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one (PubChem CID 135332455) has the molecular formula C30H25F3N4O4S and a molecular weight of 594.62 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one
• PubChem CID: 135332455
• Molecular Formula: C30H25F3N4O4S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.15
• IUPAC Name: 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4ccc(F)c(F)c4F)c(=O)c3)c3cc(N4CCOCC4)cnc32)cc1
• InChI: InChI=1S/C30H25F3N4O4S/c1-19-2-5-23(6-3-19)42(39,40)37-18-25(24-15-22(16-34-30(24)37)35-10-12-41-13-11-35)20-8-9-36(27(38)14-20)17-21-4-7-26(31)29(33)28(21)32/h2-9,14-16,18H,10-13,17H2,1H3
• InChIKey: YUHRNTYBVQEEKA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 86.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one?

The IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one (CID 135332455) is 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one.

What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one?

The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one is Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4ccc(F)c(F)c4F)c(=O)c3)c3cc(N4CCOCC4)cnc32)cc1.

What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one?

The InChIKey is YUHRNTYBVQEEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O4S/c1-19-2-5-23(6-3-19)42(39,40)37-18-25(24-15-22(16-34-30(24)37)35-10-12-41-13-11-35)20-8-9-36(27(38)14-20)17-21-4-7-26(31)29(33)28(21)32/h2-9,14-16,18H,10-13,17H2,1H3.

What are the key properties of 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one?

4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one has a molecular weight of 594.62 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one is sourced from PubChem (CID 135332455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).