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

C34H28F2N6O4S — CID 137351829

IUPAC3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccc(C#N)cc4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C34H28F2N6O4S/c1-18-2-12-24(13-3-18)47(45,46)42-17-26(25-14-23(35)16-38-33(25)42)31-40-30(22-6-4-19(15-37)5-7-22)28(36)32(41-31)39-29-21-10-8-20(9-11-21)27(29)34(43)44/h2-7,12-14,16-17,20-21,27,29H,8-11H2,1H3,(H,43,44)(H,39,40,41)
InChIKeyPDFXQTTXKLFZQW-UHFFFAOYSA-N
MW654.70 g/mol
LogP6.16
Rot. Bonds7

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

3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137351829) has the molecular formula C34H28F2N6O4S and a molecular weight of 654.70 g/mol. Its IUPAC name is 3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID137351829
Molecular FormulaC34H28F2N6O4S
Molecular Weight654.70 g/mol
Exact Mass654.19
IUPAC Name3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccc(C#N)cc4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C34H28F2N6O4S/c1-18-2-12-24(13-3-18)47(45,46)42-17-26(25-14-23(35)16-38-33(25)42)31-40-30(22-6-4-19(15-37)5-7-22)28(36)32(41-31)39-29-21-10-8-20(9-11-21)27(29)34(43)44/h2-7,12-14,16-17,20-21,27,29H,8-11H2,1H3,(H,43,44)(H,39,40,41)
InChIKeyPDFXQTTXKLFZQW-UHFFFAOYSA-N
XLogP6.16
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.70
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137351829) is 3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccc(C#N)cc4)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of 3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is PDFXQTTXKLFZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N6O4S/c1-18-2-12-24(13-3-18)47(45,46)42-17-26(25-14-23(35)16-38-33(25)42)31-40-30(22-6-4-19(15-37)5-7-22)28(36)32(41-31)39-29-21-10-8-20(9-11-21)27(29)34(43)44/h2-7,12-14,16-17,20-21,27,29H,8-11H2,1H3,(H,43,44)(H,39,40,41).
What are the key properties of 3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 654.70 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137351829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).