About bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 159532445) has the molecular formula C175H177Cl4F11N32O32S3
and a molecular weight of 3687.52 g/mol. Its IUPAC name is bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
Frequently Asked Questions
What is the IUPAC name of bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 159532445) is bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(C#N)cc1Cl.CC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(C#N)cc1Cl.CC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(S(C)(=O)=O)cc1F.CC(F)(F)C(OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2)C(F)(F)F.CC1(F)C(OC(=O)N2[C@H]3CC[C@H]2CC(Oc2ncnc4c2ccn4-c2ccc(S(C)(=O)=O)cc2F)C3)CC1(F)F.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(C#N)cc2Cl)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MDEBBTXNJNBTEC-HNIYPYMISA-N. The full InChI is InChI=1S/C26H26F4N4O5S.2C25H24ClN5O4.2C25H26ClN5O4.C25H24F6N4O5S.C24H27FN4O6S/c1-25(28)21(12-26(25,29)30)39-24(35)34-14-3-4-15(34)10-16(9-14)38-23-18-7-8-33(22(18)31-13-32-23)20-6-5-17(11-19(20)27)40(2,36)37;2*1-25(5-6-25)35-24(32)30-10-16-12-33-13-17(11-30)21(16)34-23-18-4-7-31(22(18)28-14-29-23)20-3-2-15(9-27)8-19(20)26;2*1-25(2,3)35-24(32)30-10-16-12-33-13-17(11-30)21(16)34-23-18-6-7-31(22(18)28-14-29-23)20-5-4-15(9-27)8-19(20)26;1-24(27,28)22(25(29,30)31)40-23(36)35-13-3-4-14(35)10-15(9-13)39-21-17-7-8-34(20(17)32-12-33-21)19-6-5-16(11-18(19)26)41(2,37)38;1-14(2)34-24(30)28-9-15-11-33-12-16(10-28)21(15)35-23-18-6-7-29(22(18)26-13-27-23)20-5-4-17(8-19(20)25)36(3,31)32/h5-8,11,13-16,21H,3-4,9-10,12H2,1-2H3;2*2-4,7-8,14,16-17,21H,5-6,10-13H2,1H3;2*4-8,14,16-17,21H,10-13H2,1-3H3;5-8,11-15,22H,3-4,9-10H2,1-2H3;4-8,13-16,21H,9-12H2,1-3H3/t14-,15-,21?,25?;;;;;13-,14-,22?;/m0....0./s1.
What are the key properties of bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 3687.52 g/mol, XLogP of 28.84, 30 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);1,1,1,3,3-pentafluorobutan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(2,3,3-trifluoro-2-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 159532445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).