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

C26H25F2N5O4S — CID 71251332

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

methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoate (PubChem CID 71251332) has the molecular formula C26H25F2N5O4S and a molecular weight of 541.58 g/mol. Its IUPAC name is methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoate
• PubChem CID: 71251332
• Molecular Formula: C26H25F2N5O4S
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.16
• IUPAC Name: methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoate
• SMILES: COC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1CCC1
• InChI: InChI=1S/C26H25F2N5O4S/c1-15-6-8-18(9-7-15)38(35,36)33-14-20(19-10-17(27)12-30-26(19)33)24-29-13-21(28)25(32-24)31-22(11-23(34)37-2)16-4-3-5-16/h6-10,12-14,16,22H,3-5,11H2,1-2H3,(H,29,31,32)
• InChIKey: RJVKMYVNHWXSPZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoate (CID 71251332) is methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoate.

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

The canonical SMILES for methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoate is COC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1CCC1.

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

The InChIKey is RJVKMYVNHWXSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4S/c1-15-6-8-18(9-7-15)38(35,36)33-14-20(19-10-17(27)12-30-26(19)33)24-29-13-21(28)25(32-24)31-22(11-23(34)37-2)16-4-3-5-16/h6-10,12-14,16,22H,3-5,11H2,1-2H3,(H,29,31,32).

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

methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoate has a molecular weight of 541.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 71251332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).