3-[[5-fluoro-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

C34H31F2N5O5S — CID 137351823

IUPAC3-[[5-fluoro-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(-c2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cc1
InChIInChI=1S/C34H31F2N5O5S/c1-18-3-13-24(14-4-18)47(44,45)41-17-26(25-15-22(35)16-37-33(25)41)31-39-30(21-9-11-23(46-2)12-10-21)28(36)32(40-31)38-29-20-7-5-19(6-8-20)27(29)34(42)43/h3-4,9-17,19-20,27,29H,5-8H2,1-2H3,(H,42,43)(H,38,39,40)
InChIKeyUMYMMVMPOBRABG-UHFFFAOYSA-N
MW659.72 g/mol
LogP6.29
Rot. Bonds8

About 3-[[5-fluoro-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-[[5-fluoro-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 137351823) has the molecular formula C34H31F2N5O5S and a molecular weight of 659.72 g/mol. Its IUPAC name is 3-[[5-fluoro-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-[[5-fluoro-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 CID137351823
Molecular FormulaC34H31F2N5O5S
Molecular Weight659.72 g/mol
Exact Mass659.20
IUPAC Name3-[[5-fluoro-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(-c2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cc1
InChIInChI=1S/C34H31F2N5O5S/c1-18-3-13-24(14-4-18)47(44,45)41-17-26(25-15-22(35)16-37-33(25)41)31-39-30(21-9-11-23(46-2)12-10-21)28(36)32(40-31)38-29-20-7-5-19(6-8-20)27(29)34(42)43/h3-4,9-17,19-20,27,29H,5-8H2,1-2H3,(H,42,43)(H,38,39,40)
InChIKeyUMYMMVMPOBRABG-UHFFFAOYSA-N
XLogP6.29
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-6-(4-methoxyphenyl)pyrimidin-4-yl]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]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137351823) is 3-[[5-fluoro-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-[[5-fluoro-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-[[5-fluoro-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(-c2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cc1.
What is the InChIKey of 3-[[5-fluoro-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 UMYMMVMPOBRABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O5S/c1-18-3-13-24(14-4-18)47(44,45)41-17-26(25-15-22(35)16-37-33(25)41)31-39-30(21-9-11-23(46-2)12-10-21)28(36)32(40-31)38-29-20-7-5-19(6-8-20)27(29)34(42)43/h3-4,9-17,19-20,27,29H,5-8H2,1-2H3,(H,42,43)(H,38,39,40).
What are the key properties of 3-[[5-fluoro-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-[[5-fluoro-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 659.72 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137351823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).