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

C28H26F2N4O4S — CID 67988199

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

(2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 67988199) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is (2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 67988199
• Molecular Formula: C28H26F2N4O4S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.16
• IUPAC Name: (2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(N[C@@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C28H26F2N4O4S/c1-15-2-8-19(9-3-15)39(37,38)34-14-21(20-12-18(29)13-31-27(20)34)23-11-10-22(30)26(32-23)33-25-17-6-4-16(5-7-17)24(25)28(35)36/h2-3,8-14,16-17,24-25H,4-7H2,1H3,(H,32,33)(H,35,36)/t16?,17?,24-,25+/m0/s1
• InChIKey: GSLNIAXGKZRODK-UJJLUCPWSA-N
• XLogP: 5.22
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 67988199) is (2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for (2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(N[C@@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1.

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

The InChIKey is GSLNIAXGKZRODK-UJJLUCPWSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-15-2-8-19(9-3-15)39(37,38)34-14-21(20-12-18(29)13-31-27(20)34)23-11-10-22(30)26(32-23)33-25-17-6-4-16(5-7-17)24(25)28(35)36/h2-3,8-14,16-17,24-25H,4-7H2,1H3,(H,32,33)(H,35,36)/t16?,17?,24-,25+/m0/s1.

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

(2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 552.60 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 67988199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).