methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate

C40H33F2N5O5S — CID 175873507

IUPACmethyl 3-[[6-dibenzofuran-4-yl-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-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)nc(-c2cccc3c2oc2ccccc23)c1F
InChIInChI=1S/C40H33F2N5O5S/c1-21-10-16-25(17-11-21)53(49,50)47-20-30(29-18-24(41)19-43-39(29)47)37-45-35(28-8-5-7-27-26-6-3-4-9-31(26)52-36(27)28)33(42)38(46-37)44-34-23-14-12-22(13-15-23)32(34)40(48)51-2/h3-11,16-20,22-23,32,34H,12-15H2,1-2H3,(H,44,45,46)
InChIKeyHMSGDZJJWIOZAQ-UHFFFAOYSA-N
MW733.80 g/mol
LogP8.27
Rot. Bonds7

About methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate

methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate (PubChem CID 175873507) has the molecular formula C40H33F2N5O5S and a molecular weight of 733.80 g/mol. Its IUPAC name is methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[6-dibenzofuran-4-yl-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-carboxylate
PubChem CID175873507
Molecular FormulaC40H33F2N5O5S
Molecular Weight733.80 g/mol
Exact Mass733.22
IUPAC Namemethyl 3-[[6-dibenzofuran-4-yl-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-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)nc(-c2cccc3c2oc2ccccc23)c1F
InChIInChI=1S/C40H33F2N5O5S/c1-21-10-16-25(17-11-21)53(49,50)47-20-30(29-18-24(41)19-43-39(29)47)37-45-35(28-8-5-7-27-26-6-3-4-9-31(26)52-36(27)28)33(42)38(46-37)44-34-23-14-12-22(13-15-23)32(34)40(48)51-2/h3-11,16-20,22-23,32,34H,12-15H2,1-2H3,(H,44,45,46)
InChIKeyHMSGDZJJWIOZAQ-UHFFFAOYSA-N
XLogP8.27
TPSA129.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.80
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873461
methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 159593299
methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873503
(2S,3S)-3-[[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 118085215
methyl 3-[[5-fluoro-2-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873508
ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175855649
(2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67988199
3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976377
ethyl (2S,3S)-3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 164989369
ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175855661
methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873488
6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine
CID 163961096

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate?
The IUPAC name of methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate (CID 175873507) is methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate.
What is the SMILES notation for methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate?
The canonical SMILES for methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)nc(-c2cccc3c2oc2ccccc23)c1F.
What is the InChIKey of methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate?
The InChIKey is HMSGDZJJWIOZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F2N5O5S/c1-21-10-16-25(17-11-21)53(49,50)47-20-30(29-18-24(41)19-43-39(29)47)37-45-35(28-8-5-7-27-26-6-3-4-9-31(26)52-36(27)28)33(42)38(46-37)44-34-23-14-12-22(13-15-23)32(34)40(48)51-2/h3-11,16-20,22-23,32,34H,12-15H2,1-2H3,(H,44,45,46).
What are the key properties of methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate?
methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate has a molecular weight of 733.80 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-dibenzofuran-4-yl-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-carboxylate is sourced from PubChem (CID 175873507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).