2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C37H37FN8O3S — CID 118524003

About 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone

2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 118524003) has the molecular formula C37H37FN8O3S and a molecular weight of 692.82 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 118524003
• Molecular Formula: C37H37FN8O3S
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.27
• IUPAC Name: 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CN(C)C)CC5)nc4)cnc32)cc1
• InChI: InChI=1S/C37H37FN8O3S/c1-26-7-10-32(11-8-26)50(48,49)46-24-34(30-21-41-45(23-30)22-27-5-4-6-31(38)17-27)33-18-29(20-40-37(33)46)28-9-12-35(39-19-28)43-13-15-44(16-14-43)36(47)25-42(2)3/h4-12,17-21,23-24H,13-16,22,25H2,1-3H3
• InChIKey: YMMMCMXQSNVQLS-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 109.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.82
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 118524003) is 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CN(C)C)CC5)nc4)cnc32)cc1.

What is the InChIKey of 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is YMMMCMXQSNVQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN8O3S/c1-26-7-10-32(11-8-26)50(48,49)46-24-34(30-21-41-45(23-30)22-27-5-4-6-31(38)17-27)33-18-29(20-40-37(33)46)28-9-12-35(39-19-28)43-13-15-44(16-14-43)36(47)25-42(2)3/h4-12,17-21,23-24H,13-16,22,25H2,1-3H3.

What are the key properties of 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 692.82 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118524003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).