(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C113H109F15N32O10 — CID 165052884

IUPAC(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC1(c2nc(-c3[nH]nc4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)CC1.Cn1cc(-c2nc(-c3[nH]nc4ncc(C(F)(F)F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2(F)F)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2F)c1F
InChIInChI=1S/C24H22F4N8O2.C23H24F2N6O2.C22H20F4N6O2.C22H21F3N6O2.C22H22F2N6O2/c1-36-9-12(7-30-36)18-16(25)21(31-17-11-4-2-10(3-5-11)15(17)23(37)38)33-22(32-18)19-14-6-13(24(26,27)28)8-29-20(14)35-34-19;1-23(6-7-23)18-15(25)20(27-16-11-4-2-10(3-5-11)14(16)22(32)33)29-21(28-18)17-13-8-12(24)9-26-19(13)31-30-17;23-10-5-11-16(31-32-18(11)27-7-10)20-29-17(12-6-22(12,25)26)14(24)19(30-20)28-15-9-3-1-8(2-4-9)13(15)21(33)34;23-10-5-12-18(30-31-19(12)26-7-10)21-28-17(11-6-13(11)24)15(25)20(29-21)27-16-9-3-1-8(2-4-9)14(16)22(32)33;23-12-7-13-18(29-30-19(13)25-8-12)21-27-17(11-5-6-11)15(24)20(28-21)26-16-10-3-1-9(2-4-10)14(16)22(31)32/h6-11,15,17H,2-5H2,1H3,(H,37,38)(H,29,34,35)(H,31,32,33);8-11,14,16H,2-7H2,1H3,(H,32,33)(H,26,30,31)(H,27,28,29);5,7-9,12-13,15H,1-4,6H2,(H,33,34)(H,27,31,32)(H,28,29,30);5,7-9,11,13-14,16H,1-4,6H2,(H,32,33)(H,26,30,31)(H,27,28,29);7-11,14,16H,1-6H2,(H,31,32)(H,25,29,30)(H,26,27,28)/t10?,11?,15-,17-;10?,11?,14-,16-;8?,9?,12?,13-,15-;8?,9?,11?,13?,14-,16-;9?,10?,14-,16-/m00000/s1
InChIKeyPYGNXMOWABWMCB-UIWRYSODSA-N
MW2360.30 g/mol
LogP20.13
Rot. Bonds25

About (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 165052884) has the molecular formula C113H109F15N32O10 and a molecular weight of 2360.30 g/mol. Its IUPAC name is (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID165052884
Molecular FormulaC113H109F15N32O10
Molecular Weight2360.30 g/mol
Exact Mass2358.88
IUPAC Name(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC1(c2nc(-c3[nH]nc4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)CC1.Cn1cc(-c2nc(-c3[nH]nc4ncc(C(F)(F)F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2(F)F)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2F)c1F
InChIInChI=1S/C24H22F4N8O2.C23H24F2N6O2.C22H20F4N6O2.C22H21F3N6O2.C22H22F2N6O2/c1-36-9-12(7-30-36)18-16(25)21(31-17-11-4-2-10(3-5-11)15(17)23(37)38)33-22(32-18)19-14-6-13(24(26,27)28)8-29-20(14)35-34-19;1-23(6-7-23)18-15(25)20(27-16-11-4-2-10(3-5-11)14(16)22(32)33)29-21(28-18)17-13-8-12(24)9-26-19(13)31-30-17;23-10-5-11-16(31-32-18(11)27-7-10)20-29-17(12-6-22(12,25)26)14(24)19(30-20)28-15-9-3-1-8(2-4-9)13(15)21(33)34;23-10-5-12-18(30-31-19(12)26-7-10)21-28-17(11-6-13(11)24)15(25)20(29-21)27-16-9-3-1-8(2-4-9)14(16)22(32)33;23-12-7-13-18(29-30-19(13)25-8-12)21-27-17(11-5-6-11)15(24)20(28-21)26-16-10-3-1-9(2-4-10)14(16)22(31)32/h6-11,15,17H,2-5H2,1H3,(H,37,38)(H,29,34,35)(H,31,32,33);8-11,14,16H,2-7H2,1H3,(H,32,33)(H,26,30,31)(H,27,28,29);5,7-9,12-13,15H,1-4,6H2,(H,33,34)(H,27,31,32)(H,28,29,30);5,7-9,11,13-14,16H,1-4,6H2,(H,32,33)(H,26,30,31)(H,27,28,29);7-11,14,16H,1-6H2,(H,31,32)(H,25,29,30)(H,26,27,28)/t10?,11?,15-,17-;10?,11?,14-,16-;8?,9?,12?,13-,15-;8?,9?,11?,13?,14-,16-;9?,10?,14-,16-/m00000/s1
InChIKeyPYGNXMOWABWMCB-UIWRYSODSA-N
XLogP20.13
TPSA601.22 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002360.30
LogP ≤ 520.13
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Analyze (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]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

(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
Onradivir
CID 138746841
(2R,3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385871
(2S,3S)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388611
(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388612
3-[[5-fluoro-2-[5-[(2-fluorophenyl)-diphenylmethyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67973719
3-[[5-fluoro-2-(5-fluoro-4-trityl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67973720
3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67975525
(2R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67989255
(2R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67991633
3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 76534275
(2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 117669250

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 165052884) is (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC1(c2nc(-c3[nH]nc4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)CC1.Cn1cc(-c2nc(-c3[nH]nc4ncc(C(F)(F)F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2(F)F)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2F)c1F.
What is the InChIKey of (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is PYGNXMOWABWMCB-UIWRYSODSA-N. The full InChI is InChI=1S/C24H22F4N8O2.C23H24F2N6O2.C22H20F4N6O2.C22H21F3N6O2.C22H22F2N6O2/c1-36-9-12(7-30-36)18-16(25)21(31-17-11-4-2-10(3-5-11)15(17)23(37)38)33-22(32-18)19-14-6-13(24(26,27)28)8-29-20(14)35-34-19;1-23(6-7-23)18-15(25)20(27-16-11-4-2-10(3-5-11)14(16)22(32)33)29-21(28-18)17-13-8-12(24)9-26-19(13)31-30-17;23-10-5-11-16(31-32-18(11)27-7-10)20-29-17(12-6-22(12,25)26)14(24)19(30-20)28-15-9-3-1-8(2-4-9)13(15)21(33)34;23-10-5-12-18(30-31-19(12)26-7-10)21-28-17(11-6-13(11)24)15(25)20(29-21)27-16-9-3-1-8(2-4-9)14(16)22(32)33;23-12-7-13-18(29-30-19(13)25-8-12)21-27-17(11-5-6-11)15(24)20(28-21)26-16-10-3-1-9(2-4-10)14(16)22(31)32/h6-11,15,17H,2-5H2,1H3,(H,37,38)(H,29,34,35)(H,31,32,33);8-11,14,16H,2-7H2,1H3,(H,32,33)(H,26,30,31)(H,27,28,29);5,7-9,12-13,15H,1-4,6H2,(H,33,34)(H,27,31,32)(H,28,29,30);5,7-9,11,13-14,16H,1-4,6H2,(H,32,33)(H,26,30,31)(H,27,28,29);7-11,14,16H,1-6H2,(H,31,32)(H,25,29,30)(H,26,27,28)/t10?,11?,15-,17-;10?,11?,14-,16-;8?,9?,12?,13-,15-;8?,9?,11?,13?,14-,16-;9?,10?,14-,16-/m00000/s1.
What are the key properties of (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 2360.30 g/mol, XLogP of 20.13, 25 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 165052884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).