1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)

C120H117F11N28O9S — CID 162145867

IUPAC1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)
SMILESC=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(SC(C)(C)C)c1F.N#CC1(c2nc(-c3[nH]nc4ncc(F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c2F)CC1.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2(F)CC2)c1F.[C-]#[N+]C1CC1c1nc(-c2[nH]nc3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.[C-]#[N+]C1CC1c1nc(-c2[nH]nc3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F
InChIInChI=1S/C25H29F2N5OS.3C24H22F2N6O2.C23H22F3N5O2/c1-12(33)19-14-7-5-13(6-8-14)16(19)10-18-20(27)24(34-25(2,3)4)30-23(29-18)21-17-9-15(26)11-28-22(17)32-31-21;2*1-27-16-8-14(16)20-19(26)17(7-13-10-2-4-11(5-3-10)18(13)24(33)34)29-23(30-20)21-15-6-12(25)9-28-22(15)32-31-21;25-13-7-15-19(31-32-21(15)28-9-13)22-29-16(18(26)20(30-22)24(10-27)5-6-24)8-14-11-1-3-12(4-2-11)17(14)23(33)34;24-12-7-14-18(30-31-20(14)27-9-12)21-28-15(17(25)19(29-21)23(26)5-6-23)8-13-10-1-3-11(4-2-10)16(13)22(32)33/h9,11,13-14,16,19,33H,1,5-8,10H2,2-4H3,(H,28,31,32);2*6,9-11,13-14,16,18H,2-5,7-8H2,(H,33,34)(H,28,31,32);7,9,11-12,14,17H,1-6,8H2,(H,33,34)(H,28,31,32);7,9-11,13,16H,1-6,8H2,(H,32,33)(H,27,30,31)
InChIKeyZKNVFTVLIHKYLP-UHFFFAOYSA-N
MW2336.49 g/mol
LogP22.80
Rot. Bonds25

About 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)

1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid) (PubChem CID 162145867) has the molecular formula C120H117F11N28O9S and a molecular weight of 2336.49 g/mol. Its IUPAC name is 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid).

Molecular Properties

Compound Name1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)
PubChem CID162145867
Molecular FormulaC120H117F11N28O9S
Molecular Weight2336.49 g/mol
Exact Mass2334.91
IUPAC Name1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)
SMILESC=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(SC(C)(C)C)c1F.N#CC1(c2nc(-c3[nH]nc4ncc(F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c2F)CC1.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2(F)CC2)c1F.[C-]#[N+]C1CC1c1nc(-c2[nH]nc3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.[C-]#[N+]C1CC1c1nc(-c2[nH]nc3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F
InChIInChI=1S/C25H29F2N5OS.3C24H22F2N6O2.C23H22F3N5O2/c1-12(33)19-14-7-5-13(6-8-14)16(19)10-18-20(27)24(34-25(2,3)4)30-23(29-18)21-17-9-15(26)11-28-22(17)32-31-21;2*1-27-16-8-14(16)20-19(26)17(7-13-10-2-4-11(5-3-10)18(13)24(33)34)29-23(30-20)21-15-6-12(25)9-28-22(15)32-31-21;25-13-7-15-19(31-32-21(15)28-9-13)22-29-16(18(26)20(30-22)24(10-27)5-6-24)8-14-11-1-3-12(4-2-11)17(14)23(33)34;24-12-7-14-18(30-31-20(14)27-9-12)21-28-15(17(25)19(29-21)23(26)5-6-23)8-13-10-1-3-11(4-2-10)16(13)22(32)33/h9,11,13-14,16,19,33H,1,5-8,10H2,2-4H3,(H,28,31,32);2*6,9-11,13-14,16,18H,2-5,7-8H2,(H,33,34)(H,28,31,32);7,9,11-12,14,17H,1-6,8H2,(H,33,34)(H,28,31,32);7,9-11,13,16H,1-6,8H2,(H,32,33)(H,27,30,31)
InChIKeyZKNVFTVLIHKYLP-UHFFFAOYSA-N
XLogP22.80
TPSA538.69 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002336.49
LogP ≤ 522.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158172613
3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158872793
(2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2,2,2-trifluoroethylsulfanyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158509809
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 160583493
3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158829386
methyl (2R,3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160729133
3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
CID 157498812
methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 161439586
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746680
3-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 157477103
3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976250
(2S)-3-[4-cyano-2-fluoro-5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)anilino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67989235

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)?
The IUPAC name of 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid) (CID 162145867) is 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid).
What is the SMILES notation for 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)?
The canonical SMILES for 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid) is C=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(SC(C)(C)C)c1F.N#CC1(c2nc(-c3[nH]nc4ncc(F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c2F)CC1.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2(F)CC2)c1F.[C-]#[N+]C1CC1c1nc(-c2[nH]nc3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.[C-]#[N+]C1CC1c1nc(-c2[nH]nc3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.
What is the InChIKey of 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)?
The InChIKey is ZKNVFTVLIHKYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5OS.3C24H22F2N6O2.C23H22F3N5O2/c1-12(33)19-14-7-5-13(6-8-14)16(19)10-18-20(27)24(34-25(2,3)4)30-23(29-18)21-17-9-15(26)11-28-22(17)32-31-21;2*1-27-16-8-14(16)20-19(26)17(7-13-10-2-4-11(5-3-10)18(13)24(33)34)29-23(30-20)21-15-6-12(25)9-28-22(15)32-31-21;25-13-7-15-19(31-32-21(15)28-9-13)22-29-16(18(26)20(30-22)24(10-27)5-6-24)8-14-11-1-3-12(4-2-11)17(14)23(33)34;24-12-7-14-18(30-31-20(14)27-9-12)21-28-15(17(25)19(29-21)23(26)5-6-23)8-13-10-1-3-11(4-2-10)16(13)22(32)33/h9,11,13-14,16,19,33H,1,5-8,10H2,2-4H3,(H,28,31,32);2*6,9-11,13-14,16,18H,2-5,7-8H2,(H,33,34)(H,28,31,32);7,9,11-12,14,17H,1-6,8H2,(H,33,34)(H,28,31,32);7,9-11,13,16H,1-6,8H2,(H,32,33)(H,27,30,31).
What are the key properties of 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)?
1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid) has a molecular weight of 2336.49 g/mol, XLogP of 22.80, 25 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethenol;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid) is sourced from PubChem (CID 162145867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).