(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C108H107F8N25O8S — CID 158561328

About (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158561328) has the molecular formula C108H107F8N25O8S and a molecular weight of 2067.26 g/mol. Its IUPAC name is (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 158561328
• Molecular Formula: C108H107F8N25O8S
• Molecular Weight: 2067.26 g/mol
• Exact Mass: 2065.83
• IUPAC Name: (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1.CN(C)Cc1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cs1.CN1CC(n2cc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)cn2)C1.[C-]#[N+]Cn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1
• InChI: InChI=1S/C28H29F2N7O2.C28H29F2N5O2S.C26H23F2N7O2.C26H26F2N6O2/c1-36-12-18(13-36)37-11-16(8-33-37)25-24(30)22(7-19-14-2-4-15(5-3-14)23(19)28(38)39)34-27(35-25)21-10-32-26-20(21)6-17(29)9-31-26;1-35(2)12-18-7-16(13-38-18)25-24(30)22(9-19-14-3-5-15(6-4-14)23(19)28(36)37)33-27(34-25)21-11-32-26-20(21)8-17(29)10-31-26;1-29-12-35-11-15(8-32-35)23-22(28)20(7-17-13-2-4-14(5-3-13)21(17)26(36)37)33-25(34-23)19-10-31-24-18(19)6-16(27)9-30-24;1-2-34-12-15(9-31-34)23-22(28)20(8-17-13-3-5-14(6-4-13)21(17)26(35)36)32-25(33-23)19-11-30-24-18(19)7-16(27)10-29-24/h6,8-11,14-15,18-19,23H,2-5,7,12-13H2,1H3,(H,31,32)(H,38,39);7-8,10-11,13-15,19,23H,3-6,9,12H2,1-2H3,(H,31,32)(H,36,37);6,8-11,13-14,17,21H,2-5,7,12H2,(H,30,31)(H,36,37);7,9-14,17,21H,2-6,8H2,1H3,(H,29,30)(H,35,36)/t2*14?,15?,19-,23-;2*13?,14?,17-,21-/m0000/s1
• InChIKey: HQXQWPOSKCAPJN-ZJFJJHNQSA-N
• XLogP: 19.67
• TPSA: 431.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2067.26
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158561328) is (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is CCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1.CN(C)Cc1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cs1.CN1CC(n2cc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)cn2)C1.[C-]#[N+]Cn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1.

What is the InChIKey of (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is HQXQWPOSKCAPJN-ZJFJJHNQSA-N. The full InChI is InChI=1S/C28H29F2N7O2.C28H29F2N5O2S.C26H23F2N7O2.C26H26F2N6O2/c1-36-12-18(13-36)37-11-16(8-33-37)25-24(30)22(7-19-14-2-4-15(5-3-14)23(19)28(38)39)34-27(35-25)21-10-32-26-20(21)6-17(29)9-31-26;1-35(2)12-18-7-16(13-38-18)25-24(30)22(9-19-14-3-5-15(6-4-14)23(19)28(36)37)33-27(34-25)21-11-32-26-20(21)8-17(29)10-31-26;1-29-12-35-11-15(8-32-35)23-22(28)20(7-17-13-2-4-14(5-3-13)21(17)26(36)37)33-25(34-23)19-10-31-24-18(19)6-16(27)9-30-24;1-2-34-12-15(9-31-34)23-22(28)20(8-17-13-3-5-14(6-4-13)21(17)26(35)36)32-25(33-23)19-11-30-24-18(19)7-16(27)10-29-24/h6,8-11,14-15,18-19,23H,2-5,7,12-13H2,1H3,(H,31,32)(H,38,39);7-8,10-11,13-15,19,23H,3-6,9,12H2,1-2H3,(H,31,32)(H,36,37);6,8-11,13-14,17,21H,2-5,7,12H2,(H,30,31)(H,36,37);7,9-14,17,21H,2-6,8H2,1H3,(H,29,30)(H,35,36)/t2*14?,15?,19-,23-;2*13?,14?,17-,21-/m0000/s1.

What are the key properties of (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 2067.26 g/mol, XLogP of 19.67, 25 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-3-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;(2S,3S)-3-[[6-(1-ethylpyrazol-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;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(isocyanomethyl)pyrazol-4-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-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158561328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).