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

C34H31F2N5O4S — CID 175873461

IUPACmethyl 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
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(F)cc2)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1
InChIInChI=1S/C34H31F2N5O4S/c1-19-3-13-25(14-4-19)46(43,44)41-18-27(26-15-24(36)17-37-33(26)41)32-38-28(20-9-11-23(35)12-10-20)16-29(40-32)39-31-22-7-5-21(6-8-22)30(31)34(42)45-2/h3-4,9-18,21-22,30-31H,5-8H2,1-2H3,(H,38,39,40)
InChIKeyDCYYPSXRAFPZAH-UHFFFAOYSA-N
MW643.72 g/mol
LogP6.37
Rot. Bonds7

About 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

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 (PubChem CID 175873461) has the molecular formula C34H31F2N5O4S and a molecular weight of 643.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID175873461
Molecular FormulaC34H31F2N5O4S
Molecular Weight643.72 g/mol
Exact Mass643.21
IUPAC Namemethyl 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
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(F)cc2)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1
InChIInChI=1S/C34H31F2N5O4S/c1-19-3-13-25(14-4-19)46(43,44)41-18-27(26-15-24(36)17-37-33(26)41)32-38-28(20-9-11-23(35)12-10-20)16-29(40-32)39-31-22-7-5-21(6-8-22)30(31)34(42)45-2/h3-4,9-18,21-22,30-31H,5-8H2,1-2H3,(H,38,39,40)
InChIKeyDCYYPSXRAFPZAH-UHFFFAOYSA-N
XLogP6.37
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[[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
(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
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
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
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
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 141482248
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(F)cc2)nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.
What is the InChIKey of 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?
The InChIKey is DCYYPSXRAFPZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O4S/c1-19-3-13-25(14-4-19)46(43,44)41-18-27(26-15-24(36)17-37-33(26)41)32-38-28(20-9-11-23(35)12-10-20)16-29(40-32)39-31-22-7-5-21(6-8-22)30(31)34(42)45-2/h3-4,9-18,21-22,30-31H,5-8H2,1-2H3,(H,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 643.72 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175873461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).