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

C27H26F2N4O4S — CID 126733487

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

methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]propanoate (PubChem CID 126733487) has the molecular formula C27H26F2N4O4S and a molecular weight of 540.59 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]-4-pyridinyl]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]-4-pyridinyl]amino]propanoate
• PubChem CID: 126733487
• Molecular Formula: C27H26F2N4O4S
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.16
• IUPAC Name: methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]propanoate
• SMILES: COC(=O)CC(Nc1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1CCC1
• InChI: InChI=1S/C27H26F2N4O4S/c1-16-6-8-19(9-7-16)38(35,36)33-15-21(20-10-18(28)13-31-27(20)33)24-11-25(22(29)14-30-24)32-23(12-26(34)37-2)17-4-3-5-17/h6-11,13-15,17,23H,3-5,12H2,1-2H3,(H,30,32)
• InChIKey: BLMJKYLXISUXER-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-4-pyridinyl]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]-4-pyridinyl]amino]propanoate (CID 126733487) is methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]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]-4-pyridinyl]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]-4-pyridinyl]amino]propanoate is COC(=O)CC(Nc1cc(-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]-4-pyridinyl]amino]propanoate?

The InChIKey is BLMJKYLXISUXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4S/c1-16-6-8-19(9-7-16)38(35,36)33-15-21(20-10-18(28)13-31-27(20)33)24-11-25(22(29)14-30-24)32-23(12-26(34)37-2)17-4-3-5-17/h6-11,13-15,17,23H,3-5,12H2,1-2H3,(H,30,32).

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]-4-pyridinyl]amino]propanoate?

methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]propanoate has a molecular weight of 540.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-pyridinyl]amino]propanoate is sourced from PubChem (CID 126733487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).