7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid

C29H27F3N4O4S — CID 67976321

About 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid

7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid (PubChem CID 67976321) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid
• PubChem CID: 67976321
• Molecular Formula: C29H27F3N4O4S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.17
• IUPAC Name: 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCCC(CC5)C4C(=O)O)c(F)cc3F)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C29H27F3N4O4S/c1-15-5-9-19(10-6-15)41(39,40)36-14-21(20-11-18(30)13-33-28(20)36)26-22(31)12-23(32)27(35-26)34-25-17-4-2-3-16(7-8-17)24(25)29(37)38/h5-6,9-14,16-17,24-25H,2-4,7-8H2,1H3,(H,34,35)(H,37,38)
• InChIKey: WBZIAHMIUPBXFC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid?

The IUPAC name of 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid (CID 67976321) is 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid.

What is the SMILES notation for 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid?

The canonical SMILES for 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCCC(CC5)C4C(=O)O)c(F)cc3F)c3cc(F)cnc32)cc1.

What is the InChIKey of 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid?

The InChIKey is WBZIAHMIUPBXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c1-15-5-9-19(10-6-15)41(39,40)36-14-21(20-11-18(30)13-33-28(20)36)26-22(31)12-23(32)27(35-26)34-25-17-4-2-3-16(7-8-17)24(25)29(37)38/h5-6,9-14,16-17,24-25H,2-4,7-8H2,1H3,(H,34,35)(H,37,38).

What are the key properties of 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid?

7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid has a molecular weight of 584.62 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid is sourced from PubChem (CID 67976321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).