(2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C118H112F13N27O10S4 — CID 165031243

About (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 165031243) has the molecular formula C118H112F13N27O10S4 and a molecular weight of 2443.61 g/mol. Its IUPAC name is (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 165031243
• Molecular Formula: C118H112F13N27O10S4
• Molecular Weight: 2443.61 g/mol
• Exact Mass: 2441.78
• IUPAC Name: (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC(C)(C)Sc1nc(-c2c[nH]c3ncc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F.Cn1cc(-c2nc(-c3c[nH]c4ncc(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(-c2c[nH]c3ncc(F)cc23)nc(-c2cccs2)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccsc2)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(SCC(F)(F)F)c1F
• InChI: InChI=1S/C24H23F2N7O2.2C24H21F2N5O2S.C24H27F2N5O2S.C22H20F5N5O2S/c1-33-10-13(7-29-33)20-18(26)23(30-19-12-4-2-11(3-5-12)17(19)24(34)35)32-22(31-20)16-9-28-21-15(16)6-14(25)8-27-21;25-14-7-15-16(9-28-21(15)27-8-14)22-30-20(13-5-6-34-10-13)18(26)23(31-22)29-19-12-3-1-11(2-4-12)17(19)24(32)33;25-13-8-14-15(10-28-21(14)27-9-13)22-30-20(16-2-1-7-34-16)18(26)23(31-22)29-19-12-5-3-11(4-6-12)17(19)24(32)33;1-24(2,3)34-22-17(26)21(29-18-12-6-4-11(5-7-12)16(18)23(32)33)30-20(31-22)15-10-28-19-14(15)8-13(25)9-27-19;23-11-5-12-13(7-29-17(12)28-6-11)18-31-19(15(24)20(32-18)35-8-22(25,26)27)30-16-10-3-1-9(2-4-10)14(16)21(33)34/h6-12,17,19H,2-5H2,1H3,(H,27,28)(H,34,35)(H,30,31,32);5-12,17,19H,1-4H2,(H,27,28)(H,32,33)(H,29,30,31);1-2,7-12,17,19H,3-6H2,(H,27,28)(H,32,33)(H,29,30,31);8-12,16,18H,4-7H2,1-3H3,(H,27,28)(H,32,33)(H,29,30,31);5-7,9-10,14,16H,1-4,8H2,(H,28,29)(H,33,34)(H,30,31,32)/t3*11?,12?,17-,19-;11?,12?,16-,18-;9?,10?,14-,16-/m00000/s1
• InChIKey: MRMWKUWBKDEFMB-JLZOWXBYSA-N
• XLogP: 25.40
• TPSA: 536.77 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2443.61
LogP ≤ 5	25.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 165031243) is (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)(C)Sc1nc(-c2c[nH]c3ncc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F.Cn1cc(-c2nc(-c3c[nH]c4ncc(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(-c2c[nH]c3ncc(F)cc23)nc(-c2cccs2)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccsc2)c1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(SCC(F)(F)F)c1F.

What is the InChIKey of (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is MRMWKUWBKDEFMB-JLZOWXBYSA-N. The full InChI is InChI=1S/C24H23F2N7O2.2C24H21F2N5O2S.C24H27F2N5O2S.C22H20F5N5O2S/c1-33-10-13(7-29-33)20-18(26)23(30-19-12-4-2-11(3-5-12)17(19)24(34)35)32-22(31-20)16-9-28-21-15(16)6-14(25)8-27-21;25-14-7-15-16(9-28-21(15)27-8-14)22-30-20(13-5-6-34-10-13)18(26)23(31-22)29-19-12-3-1-11(2-4-12)17(19)24(32)33;25-13-8-14-15(10-28-21(14)27-9-13)22-30-20(16-2-1-7-34-16)18(26)23(31-22)29-19-12-5-3-11(4-6-12)17(19)24(32)33;1-24(2,3)34-22-17(26)21(29-18-12-6-4-11(5-7-12)16(18)23(32)33)30-20(31-22)15-10-28-19-14(15)8-13(25)9-27-19;23-11-5-12-13(7-29-17(12)28-6-11)18-31-19(15(24)20(32-18)35-8-22(25,26)27)30-16-10-3-1-9(2-4-10)14(16)21(33)34/h6-12,17,19H,2-5H2,1H3,(H,27,28)(H,34,35)(H,30,31,32);5-12,17,19H,1-4H2,(H,27,28)(H,32,33)(H,29,30,31);1-2,7-12,17,19H,3-6H2,(H,27,28)(H,32,33)(H,29,30,31);8-12,16,18H,4-7H2,1-3H3,(H,27,28)(H,32,33)(H,29,30,31);5-7,9-10,14,16H,1-4,8H2,(H,28,29)(H,33,34)(H,30,31,32)/t3*11?,12?,17-,19-;11?,12?,16-,18-;9?,10?,14-,16-/m00000/s1.

What are the key properties of (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 2443.61 g/mol, XLogP of 25.40, 26 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]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-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]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-thiophen-2-ylpyrimidin-4-yl]amino]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-thiophen-3-ylpyrimidin-4-yl]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 165031243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).