3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid

C25H23F2N5O4S — CID 86714745

About 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid

3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 86714745) has the molecular formula C25H23F2N5O4S and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 86714745
• Molecular Formula: C25H23F2N5O4S
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.14
• IUPAC Name: 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4CCC4)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C25H23F2N5O4S/c1-14-5-7-17(8-6-14)37(35,36)32-13-19(18-9-16(26)11-29-25(18)32)23-28-12-20(27)24(31-23)30-21(10-22(33)34)15-3-2-4-15/h5-9,11-13,15,21H,2-4,10H2,1H3,(H,33,34)(H,28,30,31)
• InChIKey: PSCXPHMIWZCCGD-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 127.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid (CID 86714745) is 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid.

What is the SMILES notation for 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4CCC4)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is PSCXPHMIWZCCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4S/c1-14-5-7-17(8-6-14)37(35,36)32-13-19(18-9-16(26)11-29-25(18)32)23-28-12-20(27)24(31-23)30-21(10-22(33)34)15-3-2-4-15/h5-9,11-13,15,21H,2-4,10H2,1H3,(H,33,34)(H,28,30,31).

What are the key properties of 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid?

3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 527.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 86714745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).