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

C28H26F2N4O4S — CID 67976317

IUPAC3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NC4C5CCC(CC5)C4C(=O)O)c(F)cn3)c3cc(F)cnc32)cc1
InChIInChI=1S/C28H26F2N4O4S/c1-15-2-8-19(9-3-15)39(37,38)34-14-21(20-10-18(29)12-32-27(20)34)23-11-24(22(30)13-31-23)33-26-17-6-4-16(5-7-17)25(26)28(35)36/h2-3,8-14,16-17,25-26H,4-7H2,1H3,(H,31,33)(H,35,36)
InChIKeyDABCNLSYFGVKHD-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.22
Rot. Bonds6

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

3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 67976317) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID67976317
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC Name3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NC4C5CCC(CC5)C4C(=O)O)c(F)cn3)c3cc(F)cnc32)cc1
InChIInChI=1S/C28H26F2N4O4S/c1-15-2-8-19(9-3-15)39(37,38)34-14-21(20-10-18(29)12-32-27(20)34)23-11-24(22(30)13-31-23)33-26-17-6-4-16(5-7-17)25(26)28(35)36/h2-3,8-14,16-17,25-26H,4-7H2,1H3,(H,31,33)(H,35,36)
InChIKeyDABCNLSYFGVKHD-UHFFFAOYSA-N
XLogP5.22
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 67976317) is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cc(NC4C5CCC(CC5)C4C(=O)O)c(F)cn3)c3cc(F)cnc32)cc1.
What is the InChIKey of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is DABCNLSYFGVKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-15-2-8-19(9-3-15)39(37,38)34-14-21(20-10-18(29)12-32-27(20)34)23-11-24(22(30)13-31-23)33-26-17-6-4-16(5-7-17)25(26)28(35)36/h2-3,8-14,16-17,25-26H,4-7H2,1H3,(H,31,33)(H,35,36).
What are the key properties of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-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 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 67976317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).