1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C31H28ClFN4O5S — CID 135332524

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 135332524) has the molecular formula C31H28ClFN4O5S and a molecular weight of 623.11 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 135332524
• Molecular Formula: C31H28ClFN4O5S
• Molecular Weight: 623.11 g/mol
• Exact Mass: 622.15
• IUPAC Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4cccc(Cl)c4F)c(=O)c3)c3cc(N4CCOCC(O)C4)cnc32)cc1
• InChI: InChI=1S/C31H28ClFN4O5S/c1-20-5-7-25(8-6-20)43(40,41)37-18-27(26-14-23(15-34-31(26)37)35-11-12-42-19-24(38)17-35)21-9-10-36(29(39)13-21)16-22-3-2-4-28(32)30(22)33/h2-10,13-15,18,24,38H,11-12,16-17,19H2,1H3
• InChIKey: LVBGMVZPVKGHFX-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 106.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 135332524) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4cccc(Cl)c4F)c(=O)c3)c3cc(N4CCOCC(O)C4)cnc32)cc1.

What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The InChIKey is LVBGMVZPVKGHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O5S/c1-20-5-7-25(8-6-20)43(40,41)37-18-27(26-14-23(15-34-31(26)37)35-11-12-42-19-24(38)17-35)21-9-10-36(29(39)13-21)16-22-3-2-4-28(32)30(22)33/h2-10,13-15,18,24,38H,11-12,16-17,19H2,1H3.

What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 623.11 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-(6-hydroxy-1,4-oxazepan-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 135332524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).