tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C171H176Cl3F12N33O26S3 — CID 158249551

About tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 158249551) has the molecular formula C171H176Cl3F12N33O26S3 and a molecular weight of 3540.03 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 158249551
• Molecular Formula: C171H176Cl3F12N33O26S3
• Molecular Weight: 3540.03 g/mol
• Exact Mass: 3536.15
• IUPAC Name: tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(C#N)cc1Cl)C2.CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(C#N)cc1Cl)C2.CC(F)(F)C(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(C#N)cc1Cl)C2.CC(OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(C#N)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.Cc1ccc(-n2ncc3c(OC4CC5CCC(C4)N5C(=O)OC4(C)CC4)ncnc32)c(F)c1.O=S=O
• InChI: InChI=1S/C26H26F4N4O5S.C25H28ClN5O3.C25H29FN4O5S.C24H26ClN5O3.C24H21F4N5O3.C24H26FN5O3.C23H20ClF2N5O2.O2S/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;1-25(2,3)34-24(32)31-16-5-6-17(31)12-18(11-16)33-23-19-8-9-30(22(19)28-14-29-23)21-7-4-15(13-27)10-20(21)26;1-25(2,3)35-24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)36(4,32)33;1-14(2)32-24(31)30-16-4-5-17(30)11-18(10-16)33-23-19-7-8-29(22(19)27-13-28-23)21-6-3-15(12-26)9-20(21)25;1-13(24(26,27)28)35-23(34)33-15-3-4-16(33)10-17(9-15)36-22-18-6-7-32(21(18)30-12-31-22)20-5-2-14(11-29)8-19(20)25;1-14-3-6-20(19(25)9-14)30-21-18(12-28-30)22(27-13-26-21)32-17-10-15-4-5-16(11-17)29(15)23(31)33-24(2)7-8-24;1-23(25,26)22(32)31-14-3-4-15(31)10-16(9-14)33-21-17-6-7-30(20(17)28-12-29-21)19-5-2-13(11-27)8-18(19)24;1-3-2/h5-8,11,13-16,21H,3-4,9-10,12H2,1-2H3;4,7,10,14,16-18H,5-6,8-9,11-12H2,1-3H3;7-10,13-17H,5-6,11-12H2,1-4H3;3,6,9,13-14,16-18H,4-5,7-8,10-11H2,1-2H3;2,5-8,12-13,15-17H,3-4,9-10H2,1H3;3,6,9,12-13,15-17H,4-5,7-8,10-11H2,1-2H3;2,5-8,12,14-16H,3-4,9-10H2,1H3;/t14-,15-,21?,25?;16-,17-;15-,16-;16-,17-;13?,15-,16-;;14-,15-;/m00000.0./s1
• InChIKey: GGNUORBTTJMTRC-VINFBGFPSA-N
• XLogP: 31.55
• TPSA: 684.22 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 28
• Heavy Atoms: 248
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3540.03
LogP ≤ 5	31.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 158249551) is tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(C#N)cc1Cl)C2.CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1CCN3c1ccc(C#N)cc1Cl)C2.CC(F)(F)C(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(C#N)cc1Cl)C2.CC(OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(C#N)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.Cc1ccc(-n2ncc3c(OC4CC5CCC(C4)N5C(=O)OC4(C)CC4)ncnc32)c(F)c1.O=S=O.

What is the InChIKey of tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is GGNUORBTTJMTRC-VINFBGFPSA-N. The full InChI is InChI=1S/C26H26F4N4O5S.C25H28ClN5O3.C25H29FN4O5S.C24H26ClN5O3.C24H21F4N5O3.C24H26FN5O3.C23H20ClF2N5O2.O2S/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;1-25(2,3)34-24(32)31-16-5-6-17(31)12-18(11-16)33-23-19-8-9-30(22(19)28-14-29-23)21-7-4-15(13-27)10-20(21)26;1-25(2,3)35-24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)36(4,32)33;1-14(2)32-24(31)30-16-4-5-17(30)11-18(10-16)33-23-19-7-8-29(22(19)27-13-28-23)21-6-3-15(12-26)9-20(21)25;1-13(24(26,27)28)35-23(34)33-15-3-4-16(33)10-17(9-15)36-22-18-6-7-32(21(18)30-12-31-22)20-5-2-14(11-29)8-19(20)25;1-14-3-6-20(19(25)9-14)30-21-18(12-28-30)22(27-13-26-21)32-17-10-15-4-5-16(11-17)29(15)23(31)33-24(2)7-8-24;1-23(25,26)22(32)31-14-3-4-15(31)10-16(9-14)33-21-17-6-7-30(20(17)28-12-29-21)19-5-2-13(11-27)8-18(19)24;1-3-2/h5-8,11,13-16,21H,3-4,9-10,12H2,1-2H3;4,7,10,14,16-18H,5-6,8-9,11-12H2,1-3H3;7-10,13-17H,5-6,11-12H2,1-4H3;3,6,9,13-14,16-18H,4-5,7-8,10-11H2,1-2H3;2,5-8,12-13,15-17H,3-4,9-10H2,1H3;3,6,9,12-13,15-17H,4-5,7-8,10-11H2,1-2H3;2,5-8,12,14-16H,3-4,9-10H2,1H3;/t14-,15-,21?,25?;16-,17-;15-,16-;16-,17-;13?,15-,16-;;14-,15-;/m00000.0./s1.

What are the key properties of tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 3540.03 g/mol, XLogP of 31.55, 28 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-chloro-4-[4-[[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile;(1-methylcyclopropyl) 3-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[[7-(2-chloro-4-cyanophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide;(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;1,1,1-trifluoropropan-2-yl (1S,5S)-3-[7-(4-cyano-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 158249551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).