3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C172H179Cl5F4N40O17S3 — CID 157239023

About 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 157239023) has the molecular formula C172H179Cl5F4N40O17S3 and a molecular weight of 3428.04 g/mol. Its IUPAC name is 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 157239023
• Molecular Formula: C172H179Cl5F4N40O17S3
• Molecular Weight: 3428.04 g/mol
• Exact Mass: 3423.19
• IUPAC Name: 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2.CC(F)(F)C(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CC1.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CCC1.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc42)C3)CC1.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc42)C3)CCC1.N#Cc1ccc(Nc2ncnc3c2ccn3C2C[C@@H]3CC[C@@H](C2)N3S(=O)(=O)C2CC2)c(Cl)c1
• InChI: InChI=1S/C26H27ClN6O2.C26H30FN5O4S.C25H25ClN6O2.C25H28FN5O4S.C24H25ClN6O2.C23H21ClF2N6O.C23H23ClN6O2S/c1-26(8-2-9-26)35-25(34)33-17-4-5-18(33)13-19(12-17)32-10-7-20-23(29-15-30-24(20)32)31-22-6-3-16(14-28)11-21(22)27;1-26(9-3-10-26)36-25(33)32-16-4-5-17(32)13-18(12-16)31-11-8-20-23(28-15-29-24(20)31)30-22-7-6-19(14-21(22)27)37(2,34)35;1-25(7-8-25)34-24(33)32-16-3-4-17(32)12-18(11-16)31-9-6-19-22(28-14-29-23(19)31)30-21-5-2-15(13-27)10-20(21)26;1-25(8-9-25)35-24(32)31-15-3-4-16(31)12-17(11-15)30-10-7-19-22(27-14-28-23(19)30)29-21-6-5-18(13-20(21)26)36(2,33)34;1-14(2)33-24(32)31-16-4-5-17(31)11-18(10-16)30-8-7-19-22(27-13-28-23(19)30)29-21-6-3-15(12-26)9-20(21)25;1-23(25,26)22(33)32-14-3-4-15(32)10-16(9-14)31-7-6-17-20(28-12-29-21(17)31)30-19-5-2-13(11-27)8-18(19)24;24-20-9-14(12-25)1-6-21(20)28-22-19-7-8-29(23(19)27-13-26-22)17-10-15-2-3-16(11-17)30(15)33(31,32)18-4-5-18/h3,6-7,10-11,15,17-19H,2,4-5,8-9,12-13H2,1H3,(H,29,30,31);6-8,11,14-18H,3-5,9-10,12-13H2,1-2H3,(H,28,29,30);2,5-6,9-10,14,16-18H,3-4,7-8,11-12H2,1H3,(H,28,29,30);5-7,10,13-17H,3-4,8-9,11-12H2,1-2H3,(H,27,28,29);3,6-9,13-14,16-18H,4-5,10-11H2,1-2H3,(H,27,28,29);2,5-8,12,14-16H,3-4,9-10H2,1H3,(H,28,29,30);1,6-9,13,15-18H,2-5,10-11H2,(H,26,27,28)/t17-,18-;2*16-,17-;15-,16-;16-,17-;14-,15-;15-,16-/m0000000/s1
• InChIKey: AUZHKOHZDDPPJA-QUXPLAENSA-N
• XLogP: 35.87
• TPSA: 691.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 50
• Rotatable Bonds: 31
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3428.04
LogP ≤ 5	35.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 157239023) is 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2.CC(F)(F)C(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CC1.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CCC1.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc42)C3)CC1.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc42)C3)CCC1.N#Cc1ccc(Nc2ncnc3c2ccn3C2C[C@@H]3CC[C@@H](C2)N3S(=O)(=O)C2CC2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AUZHKOHZDDPPJA-QUXPLAENSA-N. The full InChI is InChI=1S/C26H27ClN6O2.C26H30FN5O4S.C25H25ClN6O2.C25H28FN5O4S.C24H25ClN6O2.C23H21ClF2N6O.C23H23ClN6O2S/c1-26(8-2-9-26)35-25(34)33-17-4-5-18(33)13-19(12-17)32-10-7-20-23(29-15-30-24(20)32)31-22-6-3-16(14-28)11-21(22)27;1-26(9-3-10-26)36-25(33)32-16-4-5-17(32)13-18(12-16)31-11-8-20-23(28-15-29-24(20)31)30-22-7-6-19(14-21(22)27)37(2,34)35;1-25(7-8-25)34-24(33)32-16-3-4-17(32)12-18(11-16)31-9-6-19-22(28-14-29-23(19)31)30-21-5-2-15(13-27)10-20(21)26;1-25(8-9-25)35-24(32)31-15-3-4-16(31)12-17(11-15)30-10-7-19-22(27-14-28-23(19)30)29-21-6-5-18(13-20(21)26)36(2,33)34;1-14(2)33-24(32)31-16-4-5-17(31)11-18(10-16)30-8-7-19-22(27-13-28-23(19)30)29-21-6-3-15(12-26)9-20(21)25;1-23(25,26)22(33)32-14-3-4-15(32)10-16(9-14)31-7-6-17-20(28-12-29-21(17)31)30-19-5-2-13(11-27)8-18(19)24;24-20-9-14(12-25)1-6-21(20)28-22-19-7-8-29(23(19)27-13-26-22)17-10-15-2-3-16(11-17)30(15)33(31,32)18-4-5-18/h3,6-7,10-11,15,17-19H,2,4-5,8-9,12-13H2,1H3,(H,29,30,31);6-8,11,14-18H,3-5,9-10,12-13H2,1-2H3,(H,28,29,30);2,5-6,9-10,14,16-18H,3-4,7-8,11-12H2,1H3,(H,28,29,30);5-7,10,13-17H,3-4,8-9,11-12H2,1-2H3,(H,27,28,29);3,6-9,13-14,16-18H,4-5,10-11H2,1-2H3,(H,27,28,29);2,5-8,12,14-16H,3-4,9-10H2,1H3,(H,28,29,30);1,6-9,13,15-18H,2-5,10-11H2,(H,26,27,28)/t17-,18-;2*16-,17-;15-,16-;16-,17-;14-,15-;15-,16-/m0000000/s1.

What are the key properties of 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 3428.04 g/mol, XLogP of 35.87, 31 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;3-chloro-4-[[7-[(1S,5S)-8-(2,2-difluoropropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 157239023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).