3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C31H28FN7O4S — CID 137351828

About 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137351828) has the molecular formula C31H28FN7O4S and a molecular weight of 613.68 g/mol. Its IUPAC name is 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 137351828
• Molecular Formula: C31H28FN7O4S
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.19
• IUPAC Name: 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)cc(-c4cncnc4)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C31H28FN7O4S/c1-17-2-8-22(9-3-17)44(42,43)39-15-24(23-10-21(32)14-35-30(23)39)29-36-25(20-12-33-16-34-13-20)11-26(38-29)37-28-19-6-4-18(5-7-19)27(28)31(40)41/h2-3,8-16,18-19,27-28H,4-7H2,1H3,(H,40,41)(H,36,37,38)
• InChIKey: PRPJPGXCOKFYQB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 152.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137351828) is 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)cc(-c4cncnc4)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is PRPJPGXCOKFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O4S/c1-17-2-8-22(9-3-17)44(42,43)39-15-24(23-10-21(32)14-35-30(23)39)29-36-25(20-12-33-16-34-13-20)11-26(38-29)37-28-19-6-4-18(5-7-19)27(28)31(40)41/h2-3,8-16,18-19,27-28H,4-7H2,1H3,(H,40,41)(H,36,37,38).

What are the key properties of 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 613.68 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137351828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).