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

C34H32FN5O5S — CID 137351784

IUPAC3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)n2)cc1
InChIInChI=1S/C34H32FN5O5S/c1-19-3-13-25(14-4-19)46(43,44)40-18-27(26-15-23(35)17-36-33(26)40)32-37-28(20-9-11-24(45-2)12-10-20)16-29(39-32)38-31-22-7-5-21(6-8-22)30(31)34(41)42/h3-4,9-18,21-22,30-31H,5-8H2,1-2H3,(H,41,42)(H,37,38,39)
InChIKeyZIJGUPDCLDWUHP-UHFFFAOYSA-N
MW641.73 g/mol
LogP6.15
Rot. Bonds8

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

3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137351784) has the molecular formula C34H32FN5O5S and a molecular weight of 641.73 g/mol. Its IUPAC name is 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID137351784
Molecular FormulaC34H32FN5O5S
Molecular Weight641.73 g/mol
Exact Mass641.21
IUPAC Name3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)n2)cc1
InChIInChI=1S/C34H32FN5O5S/c1-19-3-13-25(14-4-19)46(43,44)40-18-27(26-15-23(35)17-36-33(26)40)32-37-28(20-9-11-24(45-2)12-10-20)16-29(39-32)38-31-22-7-5-21(6-8-22)30(31)34(41)42/h3-4,9-18,21-22,30-31H,5-8H2,1-2H3,(H,41,42)(H,37,38,39)
InChIKeyZIJGUPDCLDWUHP-UHFFFAOYSA-N
XLogP6.15
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]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-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137351784) is 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is COc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)n2)cc1.
What is the InChIKey of 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ZIJGUPDCLDWUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O5S/c1-19-3-13-25(14-4-19)46(43,44)40-18-27(26-15-23(35)17-36-33(26)40)32-37-28(20-9-11-24(45-2)12-10-20)16-29(39-32)38-31-22-7-5-21(6-8-22)30(31)34(41)42/h3-4,9-18,21-22,30-31H,5-8H2,1-2H3,(H,41,42)(H,37,38,39).
What are the key properties of 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 641.73 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137351784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).